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

C13H15ClF4N2O — CID 97088120

IUPAC(2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](N[C@@H](C)c1c(F)cccc1Cl)C(=O)NCC(F)(F)F
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-YUMQZZPRSA-N
MW326.72 g/mol
LogP3.20
Rot. Bonds5

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

(2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 97088120) has the molecular formula C13H15ClF4N2O and a molecular weight of 326.72 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID97088120
Molecular FormulaC13H15ClF4N2O
Molecular Weight326.72 g/mol
Exact Mass326.08
IUPAC Name(2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](N[C@@H](C)c1c(F)cccc1Cl)C(=O)NCC(F)(F)F
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-YUMQZZPRSA-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

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

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Related Compounds

(2R)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 97088122
2-(3-chloro-2-fluoroanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115570045
2-(2-chloroanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115570006
2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104864899
2-[1-(4-methoxyphenyl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115597064
2-(2-chloro-6-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 54892847
2-(2-bromo-6-fluoroanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 107599310
2-amino-N-[1-(2-chloro-6-fluorophenyl)ethyl]pentanamide
CID 119343650
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
ethyl 2-[1-(2,6-difluorophenyl)ethylamino]propanoate
CID 54960329
2-(2-chloro-6-fluoroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 113423474
2-amino-N-[1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpentanamide
CID 119818781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 97088120) is (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](N[C@@H](C)c1c(F)cccc1Cl)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is NYOQTBBGDARIKE-YUMQZZPRSA-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 (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-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 (2S)-2-[[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 97088120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).