3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide

C14H18Cl2FNO — CID 107156981

IUPAC3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide
SMILESCC(C)(C)CC(Cl)CNC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18Cl2FNO/c1-14(2,3)7-10(15)8-18-13(19)9-4-5-12(17)11(16)6-9/h4-6,10H,7-8H2,1-3H3,(H,18,19)
InChIKeyWMLHJQWSWUPGQQ-UHFFFAOYSA-N
MW306.21 g/mol
LogP4.25
Rot. Bonds4

About 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide

3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide (PubChem CID 107156981) has the molecular formula C14H18Cl2FNO and a molecular weight of 306.21 g/mol. Its IUPAC name is 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide
PubChem CID107156981
Molecular FormulaC14H18Cl2FNO
Molecular Weight306.21 g/mol
Exact Mass305.07
IUPAC Name3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide
SMILESCC(C)(C)CC(Cl)CNC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18Cl2FNO/c1-14(2,3)7-10(15)8-18-13(19)9-4-5-12(17)11(16)6-9/h4-6,10H,7-8H2,1-3H3,(H,18,19)
InChIKeyWMLHJQWSWUPGQQ-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 54.25
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-(2-chloro-4,4-dimethylpentyl)-3-fluorobenzamide
CID 107156883
methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 103492768
3-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113263684
N-(2-bromo-4,4-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 114025307
3-chloro-N-(2-cyano-2-methylpropyl)-4-fluorobenzamide
CID 113372707
N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
CID 82878753
N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide
CID 107156830
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
CID 107156902
3-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4-fluorobenzamide
CID 103840147
N-(2-chloro-4,4-dimethylpentyl)-2-(3-fluorophenyl)acetamide
CID 107157057
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide (CID 107156981) is 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide is CC(C)(C)CC(Cl)CNC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide?
The InChIKey is WMLHJQWSWUPGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO/c1-14(2,3)7-10(15)8-18-13(19)9-4-5-12(17)11(16)6-9/h4-6,10H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide?
3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide has a molecular weight of 306.21 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide is sourced from PubChem (CID 107156981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).