3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile

C15H18ClNO — CID 102665812

IUPAC3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile
SMILESCC1CCCCC1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H18ClNO/c1-11-4-2-3-5-15(11)18-10-13-7-6-12(9-17)8-14(13)16/h6-8,11,15H,2-5,10H2,1H3
InChIKeyBFMACYVLBXNQTB-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.31
Rot. Bonds3

About 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile

3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile (PubChem CID 102665812) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile
PubChem CID102665812
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile
SMILESCC1CCCCC1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H18ClNO/c1-11-4-2-3-5-15(11)18-10-13-7-6-12(9-17)8-14(13)16/h6-8,11,15H,2-5,10H2,1H3
InChIKeyBFMACYVLBXNQTB-UHFFFAOYSA-N
XLogP4.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile
CID 102665988
5-chloro-2-[(2-methylcyclohexyl)oxymethyl]aniline
CID 55037355
3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile
CID 113425611
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
CID 102665286
3-fluoro-4-[(2-methylcyclohexyl)oxymethyl]aniline
CID 64768102
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-(cyclohexylsulfinylmethyl)benzonitrile
CID 102670554
3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402453
3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 102665948
4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
CID 133456219

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile (CID 102665812) is 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile is CC1CCCCC1OCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile?
The InChIKey is BFMACYVLBXNQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-11-4-2-3-5-15(11)18-10-13-7-6-12(9-17)8-14(13)16/h6-8,11,15H,2-5,10H2,1H3.
What are the key properties of 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile?
3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile is sourced from PubChem (CID 102665812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).