3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile

C17H22ClNO — CID 143166019

IUPAC3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
SMILESCC(C)[C@H]1CC[C@H](C)CC1Oc1ccc(C#N)cc1Cl
InChIInChI=1S/C17H22ClNO/c1-11(2)14-6-4-12(3)8-17(14)20-16-7-5-13(10-19)9-15(16)18/h5,7,9,11-12,14,17H,4,6,8H2,1-3H3/t12-,14+,17?/m0/s1
InChIKeyYUELIWFJFOXOKE-JYCRYNECSA-N
MW291.82 g/mol
LogP5.05
Rot. Bonds3

About 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile

3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile (PubChem CID 143166019) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
PubChem CID143166019
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
SMILESCC(C)[C@H]1CC[C@H](C)CC1Oc1ccc(C#N)cc1Cl
InChIInChI=1S/C17H22ClNO/c1-11(2)14-6-4-12(3)8-17(14)20-16-7-5-13(10-19)9-15(16)18/h5,7,9,11-12,14,17H,4,6,8H2,1-3H3/t12-,14+,17?/m0/s1
InChIKeyYUELIWFJFOXOKE-JYCRYNECSA-N
XLogP5.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.82
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 59203893
2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 138978245
5-chloro-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 43109138
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
3-chloro-4-cyclopentyloxybenzonitrile
CID 58439107
3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
CID 114197110
5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 43098258
5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid
CID 114896117
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate
CID 53297550

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The IUPAC name of 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile (CID 143166019) is 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The canonical SMILES for 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile is CC(C)[C@H]1CC[C@H](C)CC1Oc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The InChIKey is YUELIWFJFOXOKE-JYCRYNECSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-11(2)14-6-4-12(3)8-17(14)20-16-7-5-13(10-19)9-15(16)18/h5,7,9,11-12,14,17H,4,6,8H2,1-3H3/t12-,14+,17?/m0/s1.
What are the key properties of 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile has a molecular weight of 291.82 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile is sourced from PubChem (CID 143166019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).