4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide

C12H12BrClFNO — CID 115455941

IUPAC4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
SMILESO=C(NCC1(CCl)CC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrClFNO/c13-9-2-1-8(5-10(9)15)11(17)16-7-12(6-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,16,17)
InChIKeyFQWYTECRCFKRGS-UHFFFAOYSA-N
MW320.59 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide

4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide (PubChem CID 115455941) has the molecular formula C12H12BrClFNO and a molecular weight of 320.59 g/mol. Its IUPAC name is 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
PubChem CID115455941
Molecular FormulaC12H12BrClFNO
Molecular Weight320.59 g/mol
Exact Mass318.98
IUPAC Name4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
SMILESO=C(NCC1(CCl)CC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrClFNO/c13-9-2-1-8(5-10(9)15)11(17)16-7-12(6-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,16,17)
InChIKeyFQWYTECRCFKRGS-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.59
LogP ≤ 53.34
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

4-bromo-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 64865903
4-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-3-fluorobenzamide
CID 103969816
4-bromo-3-chloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 113294779
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
CID 115455995
4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide
CID 113397023
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039692
3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
CID 107994133
N-[[1-(chloromethyl)cyclopentyl]methyl]-4-fluoro-3-methylbenzamide
CID 113294723
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide
CID 115455978
3,5-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107975178
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The IUPAC name of 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide (CID 115455941) is 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide is O=C(NCC1(CCl)CC1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The InChIKey is FQWYTECRCFKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO/c13-9-2-1-8(5-10(9)15)11(17)16-7-12(6-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,16,17).
What are the key properties of 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide?
4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide has a molecular weight of 320.59 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 115455941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).