4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide

C16H22BrNO — CID 673806

IUPAC4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ccc(Br)cc2)CC(C)(C)C1
InChIInChI=1S/C16H22BrNO/c1-11-8-14(10-16(2,3)9-11)18-15(19)12-4-6-13(17)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyCDPPLUXLEPLBEO-BXUZGUMPSA-N
MW324.26 g/mol
LogP4.39
Rot. Bonds2

About 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide

4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide (PubChem CID 673806) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide
PubChem CID673806
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ccc(Br)cc2)CC(C)(C)C1
InChIInChI=1S/C16H22BrNO/c1-11-8-14(10-16(2,3)9-11)18-15(19)12-4-6-13(17)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyCDPPLUXLEPLBEO-BXUZGUMPSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-bromophenyl)-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide
CID 831549
5-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]pyridine-3-carboxamide
CID 1122328
5-bromo-N-(3,3,5-trimethylcyclohexyl)thiophene-2-carboxamide
CID 4121013
2-amino-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 2806551
N-[(1R,5R)-3,3,5-trimethylcyclohexyl]pyridine-3-carboxamide
CID 39358749
3,4,5-trimethoxy-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzamide
CID 673811
4-bromo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzenesulfonamide
CID 7028487
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]naphthalene-1-carboxamide
CID 1206106
2,4-dichloro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673817
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228
4-bromo-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79350622
3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide
CID 7039698

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide?
The IUPAC name of 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide (CID 673806) is 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide?
The canonical SMILES for 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide is C[C@@H]1C[C@@H](NC(=O)c2ccc(Br)cc2)CC(C)(C)C1.
What is the InChIKey of 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide?
The InChIKey is CDPPLUXLEPLBEO-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-11-8-14(10-16(2,3)9-11)18-15(19)12-4-6-13(17)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)/t11-,14-/m1/s1.
What are the key properties of 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide?
4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide has a molecular weight of 324.26 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide is sourced from PubChem (CID 673806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).