2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile

C10H9F3N2 — CID 66510993

IUPAC2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c([C@@H](N)C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2/c1-6-2-3-7(5-14)8(4-6)9(15)10(11,12)13/h2-4,9H,15H2,1H3/t9-/m1/s1
InChIKeyVOJQMMOFQWMHPK-SECBINFHSA-N
MW214.19 g/mol
LogP2.43
Rot. Bonds1

About 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile (PubChem CID 66510993) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
PubChem CID66510993
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c([C@@H](N)C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2/c1-6-2-3-7(5-14)8(4-6)9(15)10(11,12)13/h2-4,9H,15H2,1H3/t9-/m1/s1
InChIKeyVOJQMMOFQWMHPK-SECBINFHSA-N
XLogP2.43
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 175668922
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride
CID 162309012
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile
CID 62301790
3-(1-amino-2,2,2-trifluoroethyl)thiophene-2-carbonitrile
CID 130000626
4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62302137
2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
CID 171860045
2-hexan-2-yl-4-methylbenzonitrile
CID 166735818

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile?
The IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile (CID 66510993) is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile?
The canonical SMILES for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile is Cc1ccc(C#N)c([C@@H](N)C(F)(F)F)c1.
What is the InChIKey of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile?
The InChIKey is VOJQMMOFQWMHPK-SECBINFHSA-N. The full InChI is InChI=1S/C10H9F3N2/c1-6-2-3-7(5-14)8(4-6)9(15)10(11,12)13/h2-4,9H,15H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile?
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile has a molecular weight of 214.19 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile is sourced from PubChem (CID 66510993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).