N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide

C17H21BrF3NO2 — CID 53345369

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C)(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H21BrF3NO2/c1-15(2)7-13(23)8-16(3,9-15)14(24)22-12-5-10(17(19,20)21)4-11(18)6-12/h4-6,13,23H,7-9H2,1-3H3,(H,22,24)
InChIKeyVGKHRIIDCHJQDS-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.98
Rot. Bonds2

About N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide

N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide (PubChem CID 53345369) has the molecular formula C17H21BrF3NO2 and a molecular weight of 408.26 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
PubChem CID53345369
Molecular FormulaC17H21BrF3NO2
Molecular Weight408.26 g/mol
Exact Mass407.07
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C)(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H21BrF3NO2/c1-15(2)7-13(23)8-16(3,9-15)14(24)22-12-5-10(17(19,20)21)4-11(18)6-12/h4-6,13,23H,7-9H2,1-3H3,(H,22,24)
InChIKeyVGKHRIIDCHJQDS-UHFFFAOYSA-N
XLogP4.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345141
5-hydroxy-1,3,3-trimethyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 53345143
N-(3,5-difluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345259
N-[3-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345261
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345375
3-[[3-Bromo-5-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 53346112
N-[4-amino-3-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 68264958
N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 123916728
5-hydroxy-3,3-dimethyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 124014719
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193164
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79193315
N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxypentanamide
CID 79210266

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide (CID 53345369) is N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide is CC1(C)CC(O)CC(C)(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is VGKHRIIDCHJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3NO2/c1-15(2)7-13(23)8-16(3,9-15)14(24)22-12-5-10(17(19,20)21)4-11(18)6-12/h4-6,13,23H,7-9H2,1-3H3,(H,22,24).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 408.26 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 53345369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).