2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile

C10H9F3N2O — CID 66515112

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1[C@H](N)CO
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)7-1-2-8(9(15)5-16)6(3-7)4-14/h1-3,9,16H,5,15H2/t9-/m1/s1
InChIKeyRQEINQDFIPYCKZ-SECBINFHSA-N
MW230.19 g/mol
LogP1.57
Rot. Bonds2

About 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile

2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 66515112) has the molecular formula C10H9F3N2O and a molecular weight of 230.19 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
PubChem CID66515112
Molecular FormulaC10H9F3N2O
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1[C@H](N)CO
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)7-1-2-8(9(15)5-16)6(3-7)4-14/h1-3,9,16H,5,15H2/t9-/m1/s1
InChIKeyRQEINQDFIPYCKZ-SECBINFHSA-N
XLogP1.57
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-amino-2-hydroxyethyl)-5-methoxybenzonitrile
CID 130001937
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 79682931
2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
CID 175989174
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile
CID 130884198
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883958
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
CID 53216599
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776
2-(3-hydroxypropoxy)-5-(trifluoromethyl)benzonitrile
CID 43153605

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile (CID 66515112) is 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1[C@H](N)CO.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is RQEINQDFIPYCKZ-SECBINFHSA-N. The full InChI is InChI=1S/C10H9F3N2O/c11-10(12,13)7-1-2-8(9(15)5-16)6(3-7)4-14/h1-3,9,16H,5,15H2/t9-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile?
2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 230.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66515112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).