4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile

C17H17FN2S — CID 86953348

IUPAC4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCc1ccc(C2CCCN2Cc2cc(C#N)ccc2F)s1
InChIInChI=1S/C17H17FN2S/c1-12-4-7-17(21-12)16-3-2-8-20(16)11-14-9-13(10-19)5-6-15(14)18/h4-7,9,16H,2-3,8,11H2,1H3
InChIKeyOKHYHKZZEPVWQP-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.40
Rot. Bonds3

About 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 86953348) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID86953348
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCc1ccc(C2CCCN2Cc2cc(C#N)ccc2F)s1
InChIInChI=1S/C17H17FN2S/c1-12-4-7-17(21-12)16-3-2-8-20(16)11-14-9-13(10-19)5-6-15(14)18/h4-7,9,16H,2-3,8,11H2,1H3
InChIKeyOKHYHKZZEPVWQP-UHFFFAOYSA-N
XLogP4.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 63256041
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 86953423
5-[(2R)-1-[(5-cyano-2-fluorophenyl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129343897
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
N-(3-cyanophenyl)-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propanamide
CID 86953269
4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 100704961
3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 43184956
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 86953348) is 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile is Cc1ccc(C2CCCN2Cc2cc(C#N)ccc2F)s1.
What is the InChIKey of 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is OKHYHKZZEPVWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c1-12-4-7-17(21-12)16-3-2-8-20(16)11-14-9-13(10-19)5-6-15(14)18/h4-7,9,16H,2-3,8,11H2,1H3.
What are the key properties of 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 300.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 86953348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).