4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide

C14H17BrF3NO2 — CID 103925349

IUPAC4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
SMILESCC(C)CC(O)CNC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-8(2)5-10(20)7-19-13(21)11-4-3-9(15)6-12(11)14(16,17)18/h3-4,6,8,10,20H,5,7H2,1-2H3,(H,19,21)
InChIKeyKTHMQVYVDVRTOU-UHFFFAOYSA-N
MW368.19 g/mol
LogP3.60
Rot. Bonds5

About 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide

4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide (PubChem CID 103925349) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
PubChem CID103925349
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
SMILESCC(C)CC(O)CNC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-8(2)5-10(20)7-19-13(21)11-4-3-9(15)6-12(11)14(16,17)18/h3-4,6,8,10,20H,5,7H2,1-2H3,(H,19,21)
InChIKeyKTHMQVYVDVRTOU-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
4-bromo-N-(4-chloro-2-ethylbutyl)-2-(trifluoromethyl)benzamide
CID 107333565
4-fluoro-N-(2-hydroxy-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 103771258
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
CID 103925344
4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
CID 113352612
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
4-iodo-N-(2-methylpropyl)-2-(trifluoromethyl)benzamide
CID 171921541
4-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 103925342
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844
2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile
CID 107332986
4-bromo-N-(6-hydroxyhexyl)-2-(trifluoromethyl)benzamide
CID 103925383

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide (CID 103925349) is 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide is CC(C)CC(O)CNC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide?
The InChIKey is KTHMQVYVDVRTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-8(2)5-10(20)7-19-13(21)11-4-3-9(15)6-12(11)14(16,17)18/h3-4,6,8,10,20H,5,7H2,1-2H3,(H,19,21).
What are the key properties of 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide?
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide has a molecular weight of 368.19 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 103925349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).