2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile

C21H21ClFNO — CID 67301356

IUPAC2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1OCC1CCC(Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H21ClFNO/c22-19-5-2-1-4-17(19)12-15-8-10-16(11-9-15)14-25-21-7-3-6-20(23)18(21)13-24/h1-7,15-16H,8-12,14H2
InChIKeyACTVQLCELMXAEJ-UHFFFAOYSA-N
MW357.86 g/mol
LogP5.78
Rot. Bonds5

About 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile

2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile (PubChem CID 67301356) has the molecular formula C21H21ClFNO and a molecular weight of 357.86 g/mol. Its IUPAC name is 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile
PubChem CID67301356
Molecular FormulaC21H21ClFNO
Molecular Weight357.86 g/mol
Exact Mass357.13
IUPAC Name2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1OCC1CCC(Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H21ClFNO/c22-19-5-2-1-4-17(19)12-15-8-10-16(11-9-15)14-25-21-7-3-6-20(23)18(21)13-24/h1-7,15-16H,8-12,14H2
InChIKeyACTVQLCELMXAEJ-UHFFFAOYSA-N
XLogP5.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.86
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile
CID 66924086
5-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]quinazoline-2,4-diamine
CID 25003846
2-[2-(2-chlorophenyl)-2-oxoethoxy]-6-fluorobenzonitrile
CID 62033638
2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile
CID 84788345
2-fluoro-6-(2-naphthalen-1-ylethoxy)benzonitrile
CID 69358024
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile
CID 114068006
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-fluoro-6-(piperidin-1-ylmethoxy)benzonitrile
CID 67301728
2-[(2-chloro-1,3-thiazol-5-yl)methoxy]-6-fluorobenzonitrile
CID 79764862
2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile
CID 66924441
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile (CID 67301356) is 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile is N#Cc1c(F)cccc1OCC1CCC(Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile?
The InChIKey is ACTVQLCELMXAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO/c22-19-5-2-1-4-17(19)12-15-8-10-16(11-9-15)14-25-21-7-3-6-20(23)18(21)13-24/h1-7,15-16H,8-12,14H2.
What are the key properties of 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile?
2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile has a molecular weight of 357.86 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 67301356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).