butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene

C62H73F18N — CID 163411634

IUPACbutane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene
SMILESC.CCCC.CCCC.CCc1c(F)c(F)c(C)c(F)c1F.CCc1c(F)c(F)c(C)c(F)c1F.CCc1c[nH]c2ccccc12.CCc1cc(C)cc(C(F)(F)F)c1.Cc1c(F)c(F)cc(F)c1F.Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3.C10H11N.2C9H8F4.C8H7F3.C7H4F4.2C4H10.CH4/c1-3-8-4-7(2)5-9(6-8)10(11,12)13;1-2-8-7-11-10-6-4-3-5-9(8)10;2*1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-6-3-2-4-7(5-6)8(9,10)11;1-3-6(10)4(8)2-5(9)7(3)11;2*1-3-4-2;/h4-6H,3H2,1-2H3;3-7,11H,2H2,1H3;2*3H2,1-2H3;2-5H,1H3;2H,1H3;2*3-4H2,1-2H3;1H4
InChIKeyAAZMDSPYOFGVMT-UHFFFAOYSA-N
MW1174.24 g/mol
LogP22.35
Rot. Bonds6

About butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene

butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene (PubChem CID 163411634) has the molecular formula C62H73F18N and a molecular weight of 1174.24 g/mol. Its IUPAC name is butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene.

Molecular Properties

Compound Namebutane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene
PubChem CID163411634
Molecular FormulaC62H73F18N
Molecular Weight1174.24 g/mol
Exact Mass1173.55
IUPAC Namebutane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene
SMILESC.CCCC.CCCC.CCc1c(F)c(F)c(C)c(F)c1F.CCc1c(F)c(F)c(C)c(F)c1F.CCc1c[nH]c2ccccc12.CCc1cc(C)cc(C(F)(F)F)c1.Cc1c(F)c(F)cc(F)c1F.Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3.C10H11N.2C9H8F4.C8H7F3.C7H4F4.2C4H10.CH4/c1-3-8-4-7(2)5-9(6-8)10(11,12)13;1-2-8-7-11-10-6-4-3-5-9(8)10;2*1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-6-3-2-4-7(5-6)8(9,10)11;1-3-6(10)4(8)2-5(9)7(3)11;2*1-3-4-2;/h4-6H,3H2,1-2H3;3-7,11H,2H2,1H3;2*3H2,1-2H3;2-5H,1H3;2H,1H3;2*3-4H2,1-2H3;1H4
InChIKeyAAZMDSPYOFGVMT-UHFFFAOYSA-N
XLogP22.35
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.24
LogP ≤ 522.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene with MolForge

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Related Compounds

3-ethyl-1H-indole;methanamine
CID 142222050
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110996583
4-ethylphenol;1-methyl-3-(trifluoromethyl)benzene
CID 160700624
ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate
CID 19796650
1-ethyl-2,3,4,5,6-pentafluorobenzene;1,2,4,5-tetrafluoro-3-methylbenzene
CID 144965561
4-hydroxy-5-(1H-indol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-one
CID 54460371
3-(1H-indol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2129206
2-[1-(1H-indol-3-yl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 139750798
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993936
1-(1H-indol-3-yl)-2-(3-methylphenyl)ethanone
CID 588980
6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole;hydrochloride
CID 175085793
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1H-indol-3-ylmethyl)-1-methylimidazolidine-2,4-dione
CID 10073370

Frequently Asked Questions

What is the IUPAC name of butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene?
The IUPAC name of butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene (CID 163411634) is butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene.
What is the SMILES notation for butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene?
The canonical SMILES for butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene is C.CCCC.CCCC.CCc1c(F)c(F)c(C)c(F)c1F.CCc1c(F)c(F)c(C)c(F)c1F.CCc1c[nH]c2ccccc12.CCc1cc(C)cc(C(F)(F)F)c1.Cc1c(F)c(F)cc(F)c1F.Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene?
The InChIKey is AAZMDSPYOFGVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3.C10H11N.2C9H8F4.C8H7F3.C7H4F4.2C4H10.CH4/c1-3-8-4-7(2)5-9(6-8)10(11,12)13;1-2-8-7-11-10-6-4-3-5-9(8)10;2*1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-6-3-2-4-7(5-6)8(9,10)11;1-3-6(10)4(8)2-5(9)7(3)11;2*1-3-4-2;/h4-6H,3H2,1-2H3;3-7,11H,2H2,1H3;2*3H2,1-2H3;2-5H,1H3;2H,1H3;2*3-4H2,1-2H3;1H4.
What are the key properties of butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene?
butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene has a molecular weight of 1174.24 g/mol, XLogP of 22.35, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene is sourced from PubChem (CID 163411634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).