(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid

C10H7F3N2O2 — CID 66512781

IUPAC(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1cc([C@H](N)C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)7-2-5(4-14)1-6(3-7)8(15)9(16)17/h1-3,8H,15H2,(H,16,17)/t8-/m0/s1
InChIKeyXAKIGQODXHZNQA-QMMMGPOBSA-N
MW244.17 g/mol
LogP1.66
Rot. Bonds2

About (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid

(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 66512781) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID66512781
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Name(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1cc([C@H](N)C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)7-2-5(4-14)1-6(3-7)8(15)9(16)17/h1-3,8H,15H2,(H,16,17)/t8-/m0/s1
InChIKeyXAKIGQODXHZNQA-QMMMGPOBSA-N
XLogP1.66
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
CID 130021981
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174
methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864961
3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
CID 67391559
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 170826929
5-[(R)-amino(carboxy)methyl]benzene-1,3-dicarboxylic acid
CID 100919095
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium
CID 175376180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid (CID 66512781) is (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid is N#Cc1cc([C@H](N)C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is XAKIGQODXHZNQA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c11-10(12,13)7-2-5(4-14)1-6(3-7)8(15)9(16)17/h1-3,8H,15H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 244.17 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 66512781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).