(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

2-(N-(p-Tolyl)acetamido)acetic acid
CID 14484961
1-[4-(Trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063839
2-[Benzyl(phenyl)amino]acetic acid
CID 14966963
2-(Acetyl-p-tolyl-amino)-propionic acid
CID 12390792
N-[4-(Trifluoromethyl)phenyl]glycine
CID 22250321
(S)-2-[4-(Trifluoromethyl)anilino]propanoic acid
CID 66851545
Trifluoromethyl-phenyl alanine
CID 70003139
(Trifluoromethyl)phenyl]amino}propanoic acid
CID 17244980
N,N-DI(Carboxymethyl)-4-methylanilin
CID 4712241
(Acetyl-4-(trifluoromethyl)anilino)acetic acid
CID 5070372
4,4,4-Trifluoro-3-(4-methylanilino)butanoic acid
CID 12990247
2-[N-carbamoyl-4-(trifluoromethyl)anilino]acetic acid
CID 90819726

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).