2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide

C12H13ClF3NO — CID 20571398

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(C(N)=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3NO/c1-6(2)10(11(17)18)8-4-3-7(5-9(8)13)12(14,15)16/h3-6,10H,1-2H3,(H2,17,18)
InChIKeyZSBRJHKKBPOOAM-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.58
Rot. Bonds3

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide

2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide (PubChem CID 20571398) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide
PubChem CID20571398
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(C(N)=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3NO/c1-6(2)10(11(17)18)8-4-3-7(5-9(8)13)12(14,15)16/h3-6,10H,1-2H3,(H2,17,18)
InChIKeyZSBRJHKKBPOOAM-UHFFFAOYSA-N
XLogP3.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide (CID 20571398) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide is CC(C)C(C(N)=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide?
The InChIKey is ZSBRJHKKBPOOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-6(2)10(11(17)18)8-4-3-7(5-9(8)13)12(14,15)16/h3-6,10H,1-2H3,(H2,17,18).
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide?
2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide has a molecular weight of 279.69 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 20571398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).