(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid

C10H8F3NO2 — CID 135081163

IUPAC(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)6-1-3-7(4-2-6)14-5-8(14)9(15)16/h1-4,8H,5H2,(H,15,16)/t8-,14?/m1/s1
InChIKeyIRIYQXFJSFVTLK-ZSYIFEHUSA-N
MW231.17 g/mol
LogP1.98
Rot. Bonds2

About (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid

(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid (PubChem CID 135081163) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
PubChem CID135081163
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)6-1-3-7(4-2-6)14-5-8(14)9(15)16/h1-4,8H,5H2,(H,15,16)/t8-,14?/m1/s1
InChIKeyIRIYQXFJSFVTLK-ZSYIFEHUSA-N
XLogP1.98
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904485
(2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid
CID 134397150
[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 115009541
(2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 124917054
2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid
CID 102657954
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 104982835
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
1-(4-cyanophenyl)-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774157
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid (CID 135081163) is (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid is O=C(O)[C@H]1CN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid?
The InChIKey is IRIYQXFJSFVTLK-ZSYIFEHUSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-10(12,13)6-1-3-7(4-2-6)14-5-8(14)9(15)16/h1-4,8H,5H2,(H,15,16)/t8-,14?/m1/s1.
What are the key properties of (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid?
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid has a molecular weight of 231.17 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid is sourced from PubChem (CID 135081163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).