N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide

C12H15ClFNO — CID 106845201

IUPACN-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCCCCCl)ccc1F
InChIInChI=1S/C12H15ClFNO/c1-9-8-10(4-5-11(9)14)12(16)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyUMJLNVPKBFHKTG-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.88
Rot. Bonds5

About N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide

N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide (PubChem CID 106845201) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
PubChem CID106845201
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC NameN-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCCCCCl)ccc1F
InChIInChI=1S/C12H15ClFNO/c1-9-8-10(4-5-11(9)14)12(16)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyUMJLNVPKBFHKTG-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
CID 115635798
4-fluoro-3-methyl-N-(6-methylsulfanylhexyl)benzamide
CID 113412198
3-chloro-N-(5-chloropentyl)-4-methylbenzamide
CID 107321227
N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
CID 63210296
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
N-[2-(3-chlorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213299
7-chloro-1-(4-fluoro-3-methylphenyl)heptan-1-one
CID 24726762
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide?
The IUPAC name of N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide (CID 106845201) is N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NCCCCCl)ccc1F.
What is the InChIKey of N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide?
The InChIKey is UMJLNVPKBFHKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-9-8-10(4-5-11(9)14)12(16)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide?
N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide has a molecular weight of 243.71 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 106845201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).