4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide

C13H13BrF3NO2 — CID 103925334

IUPAC4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC1(CO)CC1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c14-8-1-2-9(10(5-8)13(15,16)17)11(20)18-6-12(7-19)3-4-12/h1-2,5,19H,3-4,6-7H2,(H,18,20)
InChIKeyNLHYBUSZQYPRST-UHFFFAOYSA-N
MW352.15 g/mol
LogP2.97
Rot. Bonds4

About 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide

4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 103925334) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID103925334
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC1(CO)CC1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c14-8-1-2-9(10(5-8)13(15,16)17)11(20)18-6-12(7-19)3-4-12/h1-2,5,19H,3-4,6-7H2,(H,18,20)
InChIKeyNLHYBUSZQYPRST-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 104957576
4-bromo-N-[(1-propylcyclopropyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925064
4-bromo-N-[(1-hydroxycyclopentyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925298
4-bromo-2-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 115701402
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
4-bromo-N-(6-hydroxyhexyl)-2-(trifluoromethyl)benzamide
CID 103925383
5-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzamide
CID 113294009
2-amino-5-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 103967454
5-bromo-2-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 110631551
N-[1-(aminomethyl)cyclopentyl]-4-bromo-2-(trifluoromethyl)benzamide
CID 107333140
6-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]naphthalene-2-carboxamide
CID 115283360
1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 107332634

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide (CID 103925334) is 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide is O=C(NCC1(CO)CC1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is NLHYBUSZQYPRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c14-8-1-2-9(10(5-8)13(15,16)17)11(20)18-6-12(7-19)3-4-12/h1-2,5,19H,3-4,6-7H2,(H,18,20).
What are the key properties of 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide?
4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 352.15 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 103925334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).