3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide

C16H21BrFNO2 — CID 107952526

IUPAC3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
SMILESCC1(C)CCC(O)(CNC(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C16H21BrFNO2/c1-15(2)5-7-16(21,8-6-15)10-19-14(20)11-3-4-13(18)12(17)9-11/h3-4,9,21H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyDTQKAGACCDIWCP-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.65
Rot. Bonds3

About 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide

3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide (PubChem CID 107952526) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
PubChem CID107952526
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Name3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
SMILESCC1(C)CCC(O)(CNC(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C16H21BrFNO2/c1-15(2)5-7-16(21,8-6-15)10-19-14(20)11-3-4-13(18)12(17)9-11/h3-4,9,21H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyDTQKAGACCDIWCP-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-difluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119123
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
4-amino-3-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65118030
3-amino-4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65117591
4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119615
3-bromo-N-[(1-cyclopropylcyclopropyl)methyl]-4-fluorobenzamide
CID 103839324
4-bromo-2-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119415
4-bromo-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 64865903
4-(bromomethyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 102851764
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 65119087
4-amino-2-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65117447

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide (CID 107952526) is 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide is CC1(C)CCC(O)(CNC(=O)c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide?
The InChIKey is DTQKAGACCDIWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-15(2)5-7-16(21,8-6-15)10-19-14(20)11-3-4-13(18)12(17)9-11/h3-4,9,21H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide?
3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide has a molecular weight of 358.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide is sourced from PubChem (CID 107952526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).