4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide

C12H13ClF3NO — CID 63308876

IUPAC4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
SMILESCc1ccc(NC(=O)CCCCl)cc1C(F)(F)F
InChIInChI=1S/C12H13ClF3NO/c1-8-4-5-9(7-10(8)12(14,15)16)17-11(18)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyKWJJDQZILRTCOG-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.97
Rot. Bonds4

About 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide

4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 63308876) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
PubChem CID63308876
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
SMILESCc1ccc(NC(=O)CCCCl)cc1C(F)(F)F
InChIInChI=1S/C12H13ClF3NO/c1-8-4-5-9(7-10(8)12(14,15)16)17-11(18)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyKWJJDQZILRTCOG-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.97
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

5-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pentanamide
CID 43470712
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
4-chloro-N-(4-methoxy-3-methylphenyl)butanamide
CID 63308381
2-(2-chlorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 18290212
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
CID 60565767
4-chloro-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 82810971
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 75457843
3-(tert-butylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 61229798
2-(4-ethoxyphenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24583920

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide (CID 63308876) is 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide is Cc1ccc(NC(=O)CCCCl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is KWJJDQZILRTCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-8-4-5-9(7-10(8)12(14,15)16)17-11(18)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide?
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 279.69 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 63308876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).