2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide

C12H12Cl2FNO — CID 115456051

IUPAC2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
SMILESO=C(NCC1(CCl)CC1)c1cccc(F)c1Cl
InChIInChI=1S/C12H12Cl2FNO/c13-6-12(4-5-12)7-16-11(17)8-2-1-3-9(15)10(8)14/h1-3H,4-7H2,(H,16,17)
InChIKeyROZJWBKDURRIAE-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.23
Rot. Bonds4

About 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide

2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide (PubChem CID 115456051) has the molecular formula C12H12Cl2FNO and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
PubChem CID115456051
Molecular FormulaC12H12Cl2FNO
Molecular Weight276.14 g/mol
Exact Mass275.03
IUPAC Name2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
SMILESO=C(NCC1(CCl)CC1)c1cccc(F)c1Cl
InChIInChI=1S/C12H12Cl2FNO/c13-6-12(4-5-12)7-16-11(17)8-2-1-3-9(15)10(8)14/h1-3H,4-7H2,(H,16,17)
InChIKeyROZJWBKDURRIAE-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.23
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

1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435717
N-[[1-(chloromethyl)cyclopropyl]methyl]naphthalene-1-carboxamide
CID 115456005
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide
CID 115455970
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide
CID 107984007
2-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6-fluorobenzamide
CID 114758157
N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide
CID 103969519
2-chloro-N-(5-chloropentyl)-3-fluorobenzamide
CID 107321260
N-[[1-(chloromethyl)cyclopropyl]methyl]quinoxaline-5-carboxamide
CID 104615778
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-chloro-6-fluorobenzamide
CID 115267344
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-hydroxy-2-methylbenzamide
CID 103969522
N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide
CID 103969399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide (CID 115456051) is 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide is O=C(NCC1(CCl)CC1)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The InChIKey is ROZJWBKDURRIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO/c13-6-12(4-5-12)7-16-11(17)8-2-1-3-9(15)10(8)14/h1-3H,4-7H2,(H,16,17).
What are the key properties of 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide?
2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide has a molecular weight of 276.14 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 115456051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).