(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile

C10H8F4N2 — CID 131439359

IUPAC(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC[C@H](N)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C10H8F4N2/c11-7-3-1-2-6(10(12,13)14)9(7)8(16)4-5-15/h1-3,8H,4,16H2/t8-/m0/s1
InChIKeyOCQHERMPEFVEBS-QMMMGPOBSA-N
MW232.18 g/mol
LogP2.76
Rot. Bonds2

About (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile

(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 131439359) has the molecular formula C10H8F4N2 and a molecular weight of 232.18 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
PubChem CID131439359
Molecular FormulaC10H8F4N2
Molecular Weight232.18 g/mol
Exact Mass232.06
IUPAC Name(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC[C@H](N)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C10H8F4N2/c11-7-3-1-2-6(10(12,13)14)9(7)8(16)4-5-15/h1-3,8H,4,16H2/t8-/m0/s1
InChIKeyOCQHERMPEFVEBS-QMMMGPOBSA-N
XLogP2.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
CID 171259948
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227329
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-ol
CID 171227356
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171227323
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171227351
(1S)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 131585699
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227345
(1R)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242250

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile (CID 131439359) is (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile is N#CC[C@H](N)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is OCQHERMPEFVEBS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8F4N2/c11-7-3-1-2-6(10(12,13)14)9(7)8(16)4-5-15/h1-3,8H,4,16H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile?
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 232.18 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 131439359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).