2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile

C13H15FN2S — CID 97093601

IUPAC2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile
SMILESCN(Cc1ccc(F)c(C#N)c1)[C@H]1CCSC1
InChIInChI=1S/C13H15FN2S/c1-16(12-4-5-17-9-12)8-10-2-3-13(14)11(6-10)7-15/h2-3,6,12H,4-5,8-9H2,1H3/t12-/m0/s1
InChIKeyHAQLTPOWHQKFSC-LBPRGKRZSA-N
MW250.34 g/mol
LogP2.63
Rot. Bonds3

About 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile

2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile (PubChem CID 97093601) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile
PubChem CID97093601
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile
SMILESCN(Cc1ccc(F)c(C#N)c1)[C@H]1CCSC1
InChIInChI=1S/C13H15FN2S/c1-16(12-4-5-17-9-12)8-10-2-3-13(14)11(6-10)7-15/h2-3,6,12H,4-5,8-9H2,1H3/t12-/m0/s1
InChIKeyHAQLTPOWHQKFSC-LBPRGKRZSA-N
XLogP2.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 43296812
[2-methyl-4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]methanol
CID 130215315
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489
3-[methyl(thiolan-3-yl)amino]pyridazine-4-carbonitrile
CID 80509474
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine
CID 79706616
2-fluoro-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzonitrile
CID 103758414
5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile
CID 114012369
[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid
CID 79710646
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile (CID 97093601) is 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile is CN(Cc1ccc(F)c(C#N)c1)[C@H]1CCSC1.
What is the InChIKey of 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile?
The InChIKey is HAQLTPOWHQKFSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-16(12-4-5-17-9-12)8-10-2-3-13(14)11(6-10)7-15/h2-3,6,12H,4-5,8-9H2,1H3/t12-/m0/s1.
What are the key properties of 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile?
2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile has a molecular weight of 250.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 97093601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).