3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide

C13H14BrClFNO — CID 107956670

IUPAC3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide
SMILESO=C(NC1(CCl)CCCC1)c1cccc(Br)c1F
InChIInChI=1S/C13H14BrClFNO/c14-10-5-3-4-9(11(10)16)12(18)17-13(8-15)6-1-2-7-13/h3-5H,1-2,6-8H2,(H,17,18)
InChIKeyAXNPVKUVXDBYRT-UHFFFAOYSA-N
MW334.62 g/mol
LogP3.87
Rot. Bonds3

About 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide

3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide (PubChem CID 107956670) has the molecular formula C13H14BrClFNO and a molecular weight of 334.62 g/mol. Its IUPAC name is 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide
PubChem CID107956670
Molecular FormulaC13H14BrClFNO
Molecular Weight334.62 g/mol
Exact Mass332.99
IUPAC Name3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide
SMILESO=C(NC1(CCl)CCCC1)c1cccc(Br)c1F
InChIInChI=1S/C13H14BrClFNO/c14-10-5-3-4-9(11(10)16)12(18)17-13(8-15)6-1-2-7-13/h3-5H,1-2,6-8H2,(H,17,18)
InChIKeyAXNPVKUVXDBYRT-UHFFFAOYSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 53.87
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

3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
CID 114171044
3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106548206
2-bromo-N-[1-(chloromethyl)cyclopentyl]-5-methylbenzamide
CID 114300743
3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
CID 106547595
3-bromo-2-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 106548037
4-bromo-N-[1-(chloromethyl)cyclopentyl]-2-hydroxybenzamide
CID 113272413
3-bromo-N-[1-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 113274839
2,6-dichloro-N-[1-(chloromethyl)cyclopentyl]benzamide
CID 114300519
4-bromo-N-[1-(chloromethyl)cyclopentyl]-2,6-difluorobenzamide
CID 114300674
N-[1-(chloromethyl)cyclopentyl]-2-fluoro-5-methylbenzamide
CID 113272385
N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide
CID 104615746
N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide
CID 114303510

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide (CID 107956670) is 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide is O=C(NC1(CCl)CCCC1)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide?
The InChIKey is AXNPVKUVXDBYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO/c14-10-5-3-4-9(11(10)16)12(18)17-13(8-15)6-1-2-7-13/h3-5H,1-2,6-8H2,(H,17,18).
What are the key properties of 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide?
3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide has a molecular weight of 334.62 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide is sourced from PubChem (CID 107956670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).