4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile

C16H19F2NO — CID 23052033

IUPAC4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
SMILESCCC1CCC(COc2ccc(C#N)c(F)c2F)CC1
InChIInChI=1S/C16H19F2NO/c1-2-11-3-5-12(6-4-11)10-20-14-8-7-13(9-19)15(17)16(14)18/h7-8,11-12H,2-6,10H2,1H3
InChIKeyKGGQKXGFXWSROW-UHFFFAOYSA-N
MW279.33 g/mol
LogP4.43
Rot. Bonds4

About 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile

4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile (PubChem CID 23052033) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
PubChem CID23052033
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
SMILESCCC1CCC(COc2ccc(C#N)c(F)c2F)CC1
InChIInChI=1S/C16H19F2NO/c1-2-11-3-5-12(6-4-11)10-20-14-8-7-13(9-19)15(17)16(14)18/h7-8,11-12H,2-6,10H2,1H3
InChIKeyKGGQKXGFXWSROW-UHFFFAOYSA-N
XLogP4.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639252
2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
CID 23052126
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161576
3,4-diethoxy-2-fluorobenzonitrile
CID 23093717
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxybenzene
CID 145231747
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile (CID 23052033) is 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile is CCC1CCC(COc2ccc(C#N)c(F)c2F)CC1.
What is the InChIKey of 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile?
The InChIKey is KGGQKXGFXWSROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c1-2-11-3-5-12(6-4-11)10-20-14-8-7-13(9-19)15(17)16(14)18/h7-8,11-12H,2-6,10H2,1H3.
What are the key properties of 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile?
4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile has a molecular weight of 279.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile is sourced from PubChem (CID 23052033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).