4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide

C12H14ClF3N2O — CID 63892047

IUPAC4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
SMILESCNC(=O)CCCNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O/c1-17-11(19)3-2-6-18-8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7,18H,2-3,6H2,1H3,(H,17,19)
InChIKeyIZBNZMDPXNVVIT-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.30
Rot. Bonds5

About 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide

4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide (PubChem CID 63892047) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
PubChem CID63892047
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
SMILESCNC(=O)CCCNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O/c1-17-11(19)3-2-6-18-8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7,18H,2-3,6H2,1H3,(H,17,19)
InChIKeyIZBNZMDPXNVVIT-UHFFFAOYSA-N
XLogP3.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63891626
3-[4-chloro-3-(trifluoromethyl)anilino]-N-propan-2-ylpropanamide
CID 62623936
4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline
CID 83155392
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
CID 90676450
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methylpropyl)propanamide
CID 109012712
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 109031971
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892
N-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33165211
N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 109018886
3-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 109014086

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide (CID 63892047) is 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide is CNC(=O)CCCNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide?
The InChIKey is IZBNZMDPXNVVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-17-11(19)3-2-6-18-8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7,18H,2-3,6H2,1H3,(H,17,19).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide?
4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide has a molecular weight of 294.70 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide is sourced from PubChem (CID 63892047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).