2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene

C71H107FN6OS2 — CID 159116527

IUPAC2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene
SMILESCC(C)(C)c1ccc(N)cc1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccsc1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/3C10H15N.C9H12FN.C8H14N2.C8H12O.2C8H12S/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)7-4-5-11-8(10)6-7;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h3*4-7H,11H2,1-3H3;4-6H,1-3H3;5-6H,1-4H3;3*4-6H,1-3H3
InChIKeyKFDVSINQQCROQX-UHFFFAOYSA-N
MW1143.81 g/mol
LogP20.60
Rot. Bonds

About 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene

2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene (PubChem CID 159116527) has the molecular formula C71H107FN6OS2 and a molecular weight of 1143.81 g/mol. Its IUPAC name is 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene.

Molecular Properties

Compound Name2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene
PubChem CID159116527
Molecular FormulaC71H107FN6OS2
Molecular Weight1143.81 g/mol
Exact Mass1142.79
IUPAC Name2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene
SMILESCC(C)(C)c1ccc(N)cc1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccsc1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/3C10H15N.C9H12FN.C8H14N2.C8H12O.2C8H12S/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)7-4-5-11-8(10)6-7;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h3*4-7H,11H2,1-3H3;4-6H,1-3H3;5-6H,1-4H3;3*4-6H,1-3H3
InChIKeyKFDVSINQQCROQX-UHFFFAOYSA-N
XLogP20.60
TPSA121.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.81
LogP ≤ 520.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene with MolForge

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Launch Full Analysis

Related Compounds

4-[6-[5-(Furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole
CID 146395911
cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157071553
2,3-Di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);2,3-di(propan-2-yl)thiophene;1-methyl-4,5-di(propan-2-yl)pyrazole
CID 157125478
cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 157157091
1,2-Dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole
CID 157409228
2-(4-Ethylphenyl)-5-methylthiophene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;2-methyl-5-phenylthiophene;1,4-xylene
CID 157476410
1,2-Dimethyl-5-propan-2-ylpyrrole;methane;1-methyl-4-propan-2-ylpyrazole;bis(2-methyl-4-propan-2-ylpyridine);4-propan-2-ylaniline;2-propan-2-ylfuran;5-propan-2-yl-1,3-thiazole
CID 157604148
1-Tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158142095
3-Tert-butylaniline;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylphenol;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158183583
tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene
CID 158296863
tert-butylbenzene;3-tert-butylfuran;2-tert-butylnaphthalene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butyl-1,2,3,6-tetrahydropyridine;3-tert-butylthiophene;ethane
CID 158582543
1,4-Dimethylpyrazole;fluoromethane;tetrakis(1-(fluoromethyl)-4-methylbenzene);1-fluoro-4-methylpyrazole;2-methylfuran;3-methylfuran;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene
CID 158700366

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene?
The IUPAC name of 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene (CID 159116527) is 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene.
What is the SMILES notation for 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene?
The canonical SMILES for 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene is CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccsc1.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene?
The InChIKey is KFDVSINQQCROQX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H15N.C9H12FN.C8H14N2.C8H12O.2C8H12S/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)7-4-5-11-8(10)6-7;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h3*4-7H,11H2,1-3H3;4-6H,1-3H3;5-6H,1-4H3;3*4-6H,1-3H3.
What are the key properties of 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene?
2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene has a molecular weight of 1143.81 g/mol, XLogP of 20.60, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene is sourced from PubChem (CID 159116527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).