3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile

C17H17FN2OS — CID 97231659

IUPAC3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1
InChIInChI=1S/C17H17FN2OS/c1-12(14-5-7-16(8-6-14)22(2)21)20-11-15-4-3-13(10-19)9-17(15)18/h3-9,12,20H,11H2,1-2H3/t12-,22-/m0/s1
InChIKeyOQTVSXZPNANJPU-YTEVENLXSA-N
MW316.40 g/mol
LogP3.29
Rot. Bonds5

About 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile

3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile (PubChem CID 97231659) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile
PubChem CID97231659
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1
InChIInChI=1S/C17H17FN2OS/c1-12(14-5-7-16(8-6-14)22(2)21)20-11-15-4-3-13(10-19)9-17(15)18/h3-9,12,20H,11H2,1-2H3/t12-,22-/m0/s1
InChIKeyOQTVSXZPNANJPU-YTEVENLXSA-N
XLogP3.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
CID 64692306
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine
CID 84588842
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100
N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114841774

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile (CID 97231659) is 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile is C[C@H](NCc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1.
What is the InChIKey of 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile?
The InChIKey is OQTVSXZPNANJPU-YTEVENLXSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-12(14-5-7-16(8-6-14)22(2)21)20-11-15-4-3-13(10-19)9-17(15)18/h3-9,12,20H,11H2,1-2H3/t12-,22-/m0/s1.
What are the key properties of 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile?
3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile has a molecular weight of 316.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 97231659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).