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

C13H15BrFNO — CID 114758444

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide
SMILESO=C(NCC1(CCBr)CC1)c1cccc(F)c1
InChIInChI=1S/C13H15BrFNO/c14-7-6-13(4-5-13)9-16-12(17)10-2-1-3-11(15)8-10/h1-3,8H,4-7,9H2,(H,16,17)
InChIKeyJYDWFFSDPACZKU-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.12
Rot. Bonds5

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

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide (PubChem CID 114758444) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide
PubChem CID114758444
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide
SMILESO=C(NCC1(CCBr)CC1)c1cccc(F)c1
InChIInChI=1S/C13H15BrFNO/c14-7-6-13(4-5-13)9-16-12(17)10-2-1-3-11(15)8-10/h1-3,8H,4-7,9H2,(H,16,17)
InChIKeyJYDWFFSDPACZKU-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.12
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

N-[[1-(2-bromoethyl)cyclopropyl]methyl]naphthalene-2-carboxamide
CID 114758301
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677755
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-fluorobenzamide
CID 16625894
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chlorobenzamide
CID 115456213
3-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114758209
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-hydroxy-4-methoxybenzamide
CID 114758224
2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]furan-3-carboxamide
CID 106856232
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide
CID 107100287
3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid
CID 113352929
5-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-chlorobenzamide
CID 114758312
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-3-(trifluoromethyl)benzamide
CID 114758864
2-bromo-5-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 114750942

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide (CID 114758444) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide is O=C(NCC1(CCBr)CC1)c1cccc(F)c1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide?
The InChIKey is JYDWFFSDPACZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c14-7-6-13(4-5-13)9-16-12(17)10-2-1-3-11(15)8-10/h1-3,8H,4-7,9H2,(H,16,17).
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide has a molecular weight of 300.17 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 114758444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).