butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane

C81H133F9N4O5 — CID 159274464

IUPACbutane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
SMILESCCC.CCCC.CCCCC.CCCCCC.CCCCCCC.CCCCCCCC.CCCN(C)C.Cc1ccc(OC(F)(F)F)cc1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1OC(F)(F)F.Cc1ccccc1[N+](=O)[O-].Cc1ccccn1.Cc1cccnc1
InChIInChI=1S/3C8H7F3O.C8H18.C7H7NO2.C7H16.2C6H7N.C6H14.C5H13N.C5H12.C4H10.C3H8/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-5-7-8-6-4-2;1-6-4-2-3-5-7(6)8(9)10;1-3-5-7-6-4-2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-3-5-6-4-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2/h3*2-5H,1H3;3-8H2,1-2H3;2-5H,1H3;3-7H2,1-2H3;2*2-5H,1H3;3-6H2,1-2H3;4-5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyKYCWUJFWYIOPLB-UHFFFAOYSA-N
MW1413.96 g/mol
LogP28.67
Rot. Bonds21

About butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane

butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane (PubChem CID 159274464) has the molecular formula C81H133F9N4O5 and a molecular weight of 1413.96 g/mol. Its IUPAC name is butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane.

Molecular Properties

Compound Namebutane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
PubChem CID159274464
Molecular FormulaC81H133F9N4O5
Molecular Weight1413.96 g/mol
Exact Mass1413.01
IUPAC Namebutane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
SMILESCCC.CCCC.CCCCC.CCCCCC.CCCCCCC.CCCCCCCC.CCCN(C)C.Cc1ccc(OC(F)(F)F)cc1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1OC(F)(F)F.Cc1ccccc1[N+](=O)[O-].Cc1ccccn1.Cc1cccnc1
InChIInChI=1S/3C8H7F3O.C8H18.C7H7NO2.C7H16.2C6H7N.C6H14.C5H13N.C5H12.C4H10.C3H8/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-5-7-8-6-4-2;1-6-4-2-3-5-7(6)8(9)10;1-3-5-7-6-4-2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-3-5-6-4-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2/h3*2-5H,1H3;3-8H2,1-2H3;2-5H,1H3;3-7H2,1-2H3;2*2-5H,1H3;3-6H2,1-2H3;4-5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyKYCWUJFWYIOPLB-UHFFFAOYSA-N
XLogP28.67
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.96
LogP ≤ 528.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane with MolForge

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Related Compounds

4-{2-(6-Benzyl-3-pyridyl)-2-[3,4-di(difluoromethoxy)phenyl]ethyl}-1-pyridiniumolate
CID 44300777
6-(4-(tert-Butyl)phenyl)-5-(4-methoxyphenyl)-4-phenyl-3-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341883
3-(4-(tert-Butyl)phenyl)-4-(4-methoxyphenyl)-5-phenyl-6-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341899
3-Methyl-4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66913999
2,3-Bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
CID 141068095
2-[2-(2,4-Difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 144927252
2-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 144927254
2-[1,1-Difluoro-2-(2-fluoro-4-methylphenyl)-3-nitropropyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 144927264
2-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine
CID 157410364
Benzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-2-propan-2-ylbenzene);bis(pyridine);1,1,1-trifluoroethane
CID 157640150
1,3-Difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
CID 158066744
9,10-Bis(4-methylphenyl)-3,6-diphenylphenanthrene;2,7-bis(trifluoromethyl)-9,10-bis[3-(trifluoromethyl)phenyl]phenanthrene;3,6-ditert-butyl-9,10-diphenylphenanthrene;3,6-dimethoxy-9,10-bis(4-methoxyphenyl)phenanthrene;3,6-dimethyl-9,10-bis(4-methylphenyl)phenanthrene;3,6-dimethyl-9,10-bis(4-phenylphenyl)phenanthrene;9,10-dinaphthalen-2-ylphenanthrene;3,6-diphenyl-9,10-bis(4-phenylphenyl)phenanthrene;9,10-diphenylphenanthrene;3-methyl-9-(4-methylphenyl)-6-phenyl-10-(4-phenylphenyl)phenanthrene;2-(6-pyridin-2-ylphenanthren-3-yl)pyridine;3,6,9,10-tetraphenylphenanthrene
CID 158255156

Frequently Asked Questions

What is the IUPAC name of butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane?
The IUPAC name of butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane (CID 159274464) is butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane.
What is the SMILES notation for butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane?
The canonical SMILES for butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane is CCC.CCCC.CCCCC.CCCCCC.CCCCCCC.CCCCCCCC.CCCN(C)C.Cc1ccc(OC(F)(F)F)cc1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1OC(F)(F)F.Cc1ccccc1[N+](=O)[O-].Cc1ccccn1.Cc1cccnc1.
What is the InChIKey of butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane?
The InChIKey is KYCWUJFWYIOPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H7F3O.C8H18.C7H7NO2.C7H16.2C6H7N.C6H14.C5H13N.C5H12.C4H10.C3H8/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-5-7-8-6-4-2;1-6-4-2-3-5-7(6)8(9)10;1-3-5-7-6-4-2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-3-5-6-4-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2/h3*2-5H,1H3;3-8H2,1-2H3;2-5H,1H3;3-7H2,1-2H3;2*2-5H,1H3;3-6H2,1-2H3;4-5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3.
What are the key properties of butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane?
butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane has a molecular weight of 1413.96 g/mol, XLogP of 28.67, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane is sourced from PubChem (CID 159274464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).