(2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C13H15ClF4N2O — CID 97088122

IUPAC(2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](N[C@H](C)C(=O)NCC(F)(F)F)c1c(F)cccc1Cl
InChIInChI=1S/C13H15ClF4N2O/c1-7(11-9(14)4-3-5-10(11)15)20-8(2)12(21)19-6-13(16,17)18/h3-5,7-8,20H,6H2,1-2H3,(H,19,21)/t7-,8+/m0/s1
InChIKeyNYOQTBBGDARIKE-JGVFFNPUSA-N
MW326.72 g/mol
LogP3.20
Rot. Bonds5

About (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 97088122) has the molecular formula C13H15ClF4N2O and a molecular weight of 326.72 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID97088122
Molecular FormulaC13H15ClF4N2O
Molecular Weight326.72 g/mol
Exact Mass326.08
IUPAC Name(2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](N[C@H](C)C(=O)NCC(F)(F)F)c1c(F)cccc1Cl
InChIInChI=1S/C13H15ClF4N2O/c1-7(11-9(14)4-3-5-10(11)15)20-8(2)12(21)19-6-13(16,17)18/h3-5,7-8,20H,6H2,1-2H3,(H,19,21)/t7-,8+/m0/s1
InChIKeyNYOQTBBGDARIKE-JGVFFNPUSA-N
XLogP3.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 97088122) is (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](N[C@H](C)C(=O)NCC(F)(F)F)c1c(F)cccc1Cl.
What is the InChIKey of (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is NYOQTBBGDARIKE-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H15ClF4N2O/c1-7(11-9(14)4-3-5-10(11)15)20-8(2)12(21)19-6-13(16,17)18/h3-5,7-8,20H,6H2,1-2H3,(H,19,21)/t7-,8+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 326.72 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 97088122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).