3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile

C16H20BrNO — CID 82797222

IUPAC3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
SMILESCC1CC(Oc2ccc(C#N)cc2Br)CC(C)(C)C1
InChIInChI=1S/C16H20BrNO/c1-11-6-13(9-16(2,3)8-11)19-15-5-4-12(10-18)7-14(15)17/h4-5,7,11,13H,6,8-9H2,1-3H3
InChIKeyTURJJKOAIHXPSO-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.91
Rot. Bonds2

About 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile

3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile (PubChem CID 82797222) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
PubChem CID82797222
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
SMILESCC1CC(Oc2ccc(C#N)cc2Br)CC(C)(C)C1
InChIInChI=1S/C16H20BrNO/c1-11-6-13(9-16(2,3)8-11)19-15-5-4-12(10-18)7-14(15)17/h4-5,7,11,13H,6,8-9H2,1-3H3
InChIKeyTURJJKOAIHXPSO-UHFFFAOYSA-N
XLogP4.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline
CID 63457933
3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43722809
5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
CID 63668713
6-(3,3,5-trimethylcyclohexyl)oxypyridine-3-carbonitrile
CID 43128070
4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile
CID 82801598
5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 107929541
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
CID 64734756
2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 114888603
1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 82971444
3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde
CID 79118883
5-fluoro-N'-hydroxy-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarboximidamide
CID 77004550
3-(difluoromethyl)-4-(3,3,5-trimethylcyclohexyl)oxyaniline
CID 63736558

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile?
The IUPAC name of 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile (CID 82797222) is 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile.
What is the SMILES notation for 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile?
The canonical SMILES for 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile is CC1CC(Oc2ccc(C#N)cc2Br)CC(C)(C)C1.
What is the InChIKey of 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile?
The InChIKey is TURJJKOAIHXPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-11-6-13(9-16(2,3)8-11)19-15-5-4-12(10-18)7-14(15)17/h4-5,7,11,13H,6,8-9H2,1-3H3.
What are the key properties of 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile?
3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile has a molecular weight of 322.25 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile is sourced from PubChem (CID 82797222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).