(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine

C15H14ClF3N2O — CID 129358401

IUPAC(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine
SMILESFC(F)(F)c1cc([C@@H](NCc2ccon2)C2CC2)ccc1Cl
InChIInChI=1S/C15H14ClF3N2O/c16-13-4-3-10(7-12(13)15(17,18)19)14(9-1-2-9)20-8-11-5-6-22-21-11/h3-7,9,14,20H,1-2,8H2/t14-/m0/s1
InChIKeyJDFOCVZEWHAKQC-AWEZNQCLSA-N
MW330.74 g/mol
LogP4.59
Rot. Bonds5

About (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine

(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine (PubChem CID 129358401) has the molecular formula C15H14ClF3N2O and a molecular weight of 330.74 g/mol. Its IUPAC name is (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine
PubChem CID129358401
Molecular FormulaC15H14ClF3N2O
Molecular Weight330.74 g/mol
Exact Mass330.07
IUPAC Name(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine
SMILESFC(F)(F)c1cc([C@@H](NCc2ccon2)C2CC2)ccc1Cl
InChIInChI=1S/C15H14ClF3N2O/c16-13-4-3-10(7-12(13)15(17,18)19)14(9-1-2-9)20-8-11-5-6-22-21-11/h3-7,9,14,20H,1-2,8H2/t14-/m0/s1
InChIKeyJDFOCVZEWHAKQC-AWEZNQCLSA-N
XLogP4.59
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine?
The IUPAC name of (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine (CID 129358401) is (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine.
What is the SMILES notation for (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine?
The canonical SMILES for (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine is FC(F)(F)c1cc([C@@H](NCc2ccon2)C2CC2)ccc1Cl.
What is the InChIKey of (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine?
The InChIKey is JDFOCVZEWHAKQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14ClF3N2O/c16-13-4-3-10(7-12(13)15(17,18)19)14(9-1-2-9)20-8-11-5-6-22-21-11/h3-7,9,14,20H,1-2,8H2/t14-/m0/s1.
What are the key properties of (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine?
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine has a molecular weight of 330.74 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)methanamine is sourced from PubChem (CID 129358401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).