2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile

C16H15FN2S — CID 107114570

IUPAC2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCc3sccc32)c1F
InChIInChI=1S/C16H15FN2S/c17-16-11(9-18)3-1-4-12(16)10-19-14-5-2-6-15-13(14)7-8-20-15/h1,3-4,7-8,14,19H,2,5-6,10H2
InChIKeyOAEZAXIXLVULQI-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.93
Rot. Bonds3

About 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile

2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile (PubChem CID 107114570) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile
PubChem CID107114570
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCc3sccc32)c1F
InChIInChI=1S/C16H15FN2S/c17-16-11(9-18)3-1-4-12(16)10-19-14-5-2-6-15-13(14)7-8-20-15/h1,3-4,7-8,14,19H,2,5-6,10H2
InChIKeyOAEZAXIXLVULQI-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile with MolForge

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841812
N-[(2-chloro-6-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840949
3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 107114657
[3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenyl]methanol
CID 103781819
2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
CID 107114776
N-[(1-methylindol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107235644
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612
2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide
CID 62844933
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
CID 107114531
N-[[4-(difluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115523970

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile (CID 107114570) is 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile is N#Cc1cccc(CNC2CCCc3sccc32)c1F.
What is the InChIKey of 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile?
The InChIKey is OAEZAXIXLVULQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c17-16-11(9-18)3-1-4-12(16)10-19-14-5-2-6-15-13(14)7-8-20-15/h1,3-4,7-8,14,19H,2,5-6,10H2.
What are the key properties of 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile?
2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile has a molecular weight of 286.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile is sourced from PubChem (CID 107114570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).