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

C12H12BrClF3NO — CID 43245822

IUPAC2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrClF3NO/c1-6(2)10(13)11(19)18-7-3-4-9(14)8(5-7)12(15,16)17/h3-6,10H,1-2H3,(H,18,19)
InChIKeyGEVNKOKNCYUJFP-UHFFFAOYSA-N
MW358.59 g/mol
LogP4.72
Rot. Bonds3

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

2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide (PubChem CID 43245822) has the molecular formula C12H12BrClF3NO and a molecular weight of 358.59 g/mol. Its IUPAC name is 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
PubChem CID43245822
Molecular FormulaC12H12BrClF3NO
Molecular Weight358.59 g/mol
Exact Mass356.97
IUPAC Name2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrClF3NO/c1-6(2)10(13)11(19)18-7-3-4-9(14)8(5-7)12(15,16)17/h3-6,10H,1-2H3,(H,18,19)
InChIKeyGEVNKOKNCYUJFP-UHFFFAOYSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxyimino-2-methylpropanamide
CID 76926011
[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 175343547
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
CID 18270404
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
CID 29334413
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]hexanamide
CID 60852209
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide (CID 43245822) is 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide?
The InChIKey is GEVNKOKNCYUJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3NO/c1-6(2)10(13)11(19)18-7-3-4-9(14)8(5-7)12(15,16)17/h3-6,10H,1-2H3,(H,18,19).
What are the key properties of 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide?
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide has a molecular weight of 358.59 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 43245822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).