N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide

C13H12BrF4NO — CID 115456406

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(NCC1(CBr)CC1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H12BrF4NO/c14-6-12(3-4-12)7-19-11(20)9-5-8(13(16,17)18)1-2-10(9)15/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeyMSDNXNUGMLPXJZ-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.75
Rot. Bonds4

About N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 115456406) has the molecular formula C13H12BrF4NO and a molecular weight of 354.14 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID115456406
Molecular FormulaC13H12BrF4NO
Molecular Weight354.14 g/mol
Exact Mass353.00
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(NCC1(CBr)CC1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H12BrF4NO/c14-6-12(3-4-12)7-19-11(20)9-5-8(13(16,17)18)1-2-10(9)15/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeyMSDNXNUGMLPXJZ-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.75
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-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-methylbenzamide
CID 115456399
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide
CID 115455978
2-bromo-N-[(1-ethylcyclopropyl)methyl]-5-(trifluoromethyl)benzamide
CID 103816659
N-[[1-(bromomethyl)cyclopentyl]methyl]-4-chloro-2-fluorobenzamide
CID 113294802
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
2-fluoro-N-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzamide
CID 103528324
2-fluoro-N-(3-methylbut-2-enyl)-5-(trifluoromethyl)benzamide
CID 103528233
N-(1-ethylcyclobutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697230
2-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-3-fluorobenzamide
CID 115364185
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide
CID 114345330
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
N-(2-amino-2-ethylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 119643636

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 115456406) is N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide is O=C(NCC1(CBr)CC1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is MSDNXNUGMLPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF4NO/c14-6-12(3-4-12)7-19-11(20)9-5-8(13(16,17)18)1-2-10(9)15/h1-2,5H,3-4,6-7H2,(H,19,20).
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 354.14 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 115456406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).