N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide

C12H14ClF2NO — CID 82818845

IUPACN-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCCC(C)Cl)c1F
InChIInChI=1S/C12H14ClF2NO/c1-7-3-4-9(14)10(11(7)15)12(17)16-6-5-8(2)13/h3-4,8H,5-6H2,1-2H3,(H,16,17)
InChIKeyFPXLBXDXVIKKMK-UHFFFAOYSA-N
MW261.70 g/mol
LogP3.02
Rot. Bonds4

About N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide

N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide (PubChem CID 82818845) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide
PubChem CID82818845
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC NameN-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCCC(C)Cl)c1F
InChIInChI=1S/C12H14ClF2NO/c1-7-3-4-9(14)10(11(7)15)12(17)16-6-5-8(2)13/h3-4,8H,5-6H2,1-2H3,(H,16,17)
InChIKeyFPXLBXDXVIKKMK-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chlorobutyl)-2,5-difluorobenzamide
CID 114301989
2,6-difluoro-N-(3-iodopropyl)-3-methylbenzamide
CID 114503969
N-(4-chloropentyl)-2,3,4-trifluorobenzamide
CID 106129404
N-(2-chloro-2-cyclopropylethyl)-2,6-difluoro-3-methylbenzamide
CID 82818366
4-bromo-N-(3-chlorobutyl)-2-fluorobenzamide
CID 114301911
2,6-difluoro-N-(5-hydroxypentan-2-yl)-3-methylbenzamide
CID 82816389
N-(3-chlorobutyl)-2-(3,4-difluorophenyl)acetamide
CID 114301835
2,6-difluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-methylbenzamide
CID 82816311
N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
CID 106386362
N-(3-chlorobutyl)-2-iodobenzamide
CID 114301785
N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82818849
2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid
CID 82815436

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide (CID 82818845) is N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide is Cc1ccc(F)c(C(=O)NCCC(C)Cl)c1F.
What is the InChIKey of N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide?
The InChIKey is FPXLBXDXVIKKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c1-7-3-4-9(14)10(11(7)15)12(17)16-6-5-8(2)13/h3-4,8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide?
N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide has a molecular weight of 261.70 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 82818845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).