2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide

C13H12BrClF3NO — CID 115455978

IUPAC2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NCC1(CCl)CC1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrClF3NO/c14-10-2-1-8(13(16,17)18)5-9(10)11(20)19-7-12(6-15)3-4-12/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeyNFZVYUWGUQERJA-UHFFFAOYSA-N
MW370.60 g/mol
LogP4.22
Rot. Bonds4

About 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide

2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide (PubChem CID 115455978) has the molecular formula C13H12BrClF3NO and a molecular weight of 370.60 g/mol. Its IUPAC name is 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide
PubChem CID115455978
Molecular FormulaC13H12BrClF3NO
Molecular Weight370.60 g/mol
Exact Mass368.97
IUPAC Name2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NCC1(CCl)CC1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrClF3NO/c14-10-2-1-8(13(16,17)18)5-9(10)11(20)19-7-12(6-15)3-4-12/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeyNFZVYUWGUQERJA-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.60
LogP ≤ 54.22
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

2-bromo-N-[(1-ethylcyclopropyl)methyl]-5-(trifluoromethyl)benzamide
CID 103816659
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 115456406
4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115455941
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
2-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 103819616
2,4-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107941305
5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-hydroxybenzamide
CID 107730444
5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 115455960
2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide
CID 114026599
2-bromo-5-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 114750942
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 154901624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide (CID 115455978) is 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide is O=C(NCC1(CCl)CC1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NFZVYUWGUQERJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClF3NO/c14-10-2-1-8(13(16,17)18)5-9(10)11(20)19-7-12(6-15)3-4-12/h1-2,5H,3-4,6-7H2,(H,19,20).
What are the key properties of 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide?
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 370.60 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 115455978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).