(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide

C13H17F3N2O — CID 79024381

IUPAC(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESCC[C@H](N)C(=O)NC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O/c1-3-11(17)12(19)18-8(2)9-4-6-10(7-5-9)13(14,15)16/h4-8,11H,3,17H2,1-2H3,(H,18,19)/t8?,11-/m0/s1
InChIKeyZEMNMMGURVAOIO-LYNSQETBSA-N
MW274.29 g/mol
LogP2.62
Rot. Bonds4

About (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide

(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide (PubChem CID 79024381) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
PubChem CID79024381
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESCC[C@H](N)C(=O)NC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O/c1-3-11(17)12(19)18-8(2)9-4-6-10(7-5-9)13(14,15)16/h4-8,11H,3,17H2,1-2H3,(H,18,19)/t8?,11-/m0/s1
InChIKeyZEMNMMGURVAOIO-LYNSQETBSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
(2R)-2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81349306
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]butanamide
CID 81359924
(2R)-2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364305
(2S)-2-amino-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 66196419
(2R)-2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363875
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
2-amino-N-[1-(4-ethoxyphenyl)ethyl]butanamide
CID 43713696
(2S)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide;hydrochloride
CID 119267839
3-amino-2-methyl-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119706895
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
(2S)-2-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]butanamide;hydrochloride
CID 119285670

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide (CID 79024381) is (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide is CC[C@H](N)C(=O)NC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide?
The InChIKey is ZEMNMMGURVAOIO-LYNSQETBSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-3-11(17)12(19)18-8(2)9-4-6-10(7-5-9)13(14,15)16/h4-8,11H,3,17H2,1-2H3,(H,18,19)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide?
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide has a molecular weight of 274.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide is sourced from PubChem (CID 79024381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).