N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide

C13H15ClFNO2 — CID 81284079

IUPACN-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)N(CCCl)C2CC2)ccc1F
InChIInChI=1S/C13H15ClFNO2/c1-18-12-8-9(2-5-11(12)15)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeyCRORYQYUUPJWBP-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.68
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide

N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide (PubChem CID 81284079) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide
PubChem CID81284079
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC NameN-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)N(CCCl)C2CC2)ccc1F
InChIInChI=1S/C13H15ClFNO2/c1-18-12-8-9(2-5-11(12)15)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeyCRORYQYUUPJWBP-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 102684653
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide
CID 102872904
4-chloro-N-(2-chloroethyl)-N-cyclopropyl-2-methoxybenzamide
CID 55186100
N-(2-chloroethyl)-N-cyclopropyl-3-methoxybenzamide
CID 63394478
3-bromo-N-(2-chloroethyl)-N-cyclohexyl-4-fluorobenzamide
CID 107956554
3-bromo-N-(3-chloropropyl)-N-cyclobutyl-4-fluorobenzamide
CID 107956894
N-(2-chloroethyl)-N-cyclopropyl-3,5-difluorobenzamide
CID 63394666
N-cyclopentyl-N-ethyl-3-fluoro-4-methoxybenzamide
CID 86926983
N-(azetidin-3-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81284942
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 33081027
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
N-(azepan-4-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 107172564

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide (CID 81284079) is N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide is COc1cc(C(=O)N(CCCl)C2CC2)ccc1F.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide?
The InChIKey is CRORYQYUUPJWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-18-12-8-9(2-5-11(12)15)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide?
N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide has a molecular weight of 271.72 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide is sourced from PubChem (CID 81284079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).