2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride

C9H8ClF3N2 — CID 162309012

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1[C@H](N)C(F)(F)F
InChIInChI=1S/C9H7F3N2.ClH/c10-9(11,12)8(14)7-4-2-1-3-6(7)5-13;/h1-4,8H,14H2;1H/t8-;/m0./s1
InChIKeyJKQWQMQUUCYSFZ-QRPNPIFTSA-N
MW236.62 g/mol
LogP2.54
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride

2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride (PubChem CID 162309012) has the molecular formula C9H8ClF3N2 and a molecular weight of 236.62 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride
PubChem CID162309012
Molecular FormulaC9H8ClF3N2
Molecular Weight236.62 g/mol
Exact Mass236.03
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1[C@H](N)C(F)(F)F
InChIInChI=1S/C9H7F3N2.ClH/c10-9(11,12)8(14)7-4-2-1-3-6(7)5-13;/h1-4,8H,14H2;1H/t8-;/m0./s1
InChIKeyJKQWQMQUUCYSFZ-QRPNPIFTSA-N
XLogP2.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.62
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
CID 66510993
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-[amino(phenyl)methyl]benzonitrile;hydrochloride
CID 172834472
2-(difluoromethyl)benzonitrile
CID 57421356
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171221589
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273211

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride (CID 162309012) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride is Cl.N#Cc1ccccc1[C@H](N)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride?
The InChIKey is JKQWQMQUUCYSFZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H7F3N2.ClH/c10-9(11,12)8(14)7-4-2-1-3-6(7)5-13;/h1-4,8H,14H2;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride has a molecular weight of 236.62 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 162309012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).