(2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide

C13H17F3N2O — CID 67518784

IUPAC(2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)NC[C@@H](C(N)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O/c1-8(2)18-7-11(12(17)19)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11,18H,7H2,1-2H3,(H2,17,19)/t11-/m1/s1
InChIKeyKMYLTCVHXQRVEK-LLVKDONJSA-N
MW274.29 g/mol
LogP2.27
Rot. Bonds5

About (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide

(2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 67518784) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID67518784
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name(2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)NC[C@@H](C(N)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O/c1-8(2)18-7-11(12(17)19)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11,18H,7H2,1-2H3,(H2,17,19)/t11-/m1/s1
InChIKeyKMYLTCVHXQRVEK-LLVKDONJSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide (CID 67518784) is (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide is CC(C)NC[C@@H](C(N)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KMYLTCVHXQRVEK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(2)18-7-11(12(17)19)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11,18H,7H2,1-2H3,(H2,17,19)/t11-/m1/s1.
What are the key properties of (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 274.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 67518784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).