2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene

C16H22ClFO — CID 59705776

IUPAC2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene
SMILESCOc1ccc(CCC2CCC(C)CC2)c(F)c1Cl
InChIInChI=1S/C16H22ClFO/c1-11-3-5-12(6-4-11)7-8-13-9-10-14(19-2)15(17)16(13)18/h9-12H,3-8H2,1-2H3
InChIKeyYXZBTHCIBWIYOM-UHFFFAOYSA-N
MW284.80 g/mol
LogP5.25
Rot. Bonds4

About 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene

2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene (PubChem CID 59705776) has the molecular formula C16H22ClFO and a molecular weight of 284.80 g/mol. Its IUPAC name is 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene
PubChem CID59705776
Molecular FormulaC16H22ClFO
Molecular Weight284.80 g/mol
Exact Mass284.13
IUPAC Name2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene
SMILESCOc1ccc(CCC2CCC(C)CC2)c(F)c1Cl
InChIInChI=1S/C16H22ClFO/c1-11-3-5-12(6-4-11)7-8-13-9-10-14(19-2)15(17)16(13)18/h9-12H,3-8H2,1-2H3
InChIKeyYXZBTHCIBWIYOM-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.80
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-methoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 20742506
1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene
CID 18656504
(3-chloro-2-fluoro-4-methoxyphenyl)methanol
CID 84662935
(3-chloro-2-fluoro-4-methoxyphenyl)methanethiol
CID 162205753
2,3-difluoro-1-[2-(4-methylcyclohexyl)ethyl]-4-(4-methylphenyl)benzene
CID 20683285
1-[2,3-difluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90164821
N-[2,3-difluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]methanimine
CID 147338785
2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88967552
[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 134387369
3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-methoxypyridazine
CID 139778818
2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane
CID 89046620
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene?
The IUPAC name of 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene (CID 59705776) is 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene?
The canonical SMILES for 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene is COc1ccc(CCC2CCC(C)CC2)c(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene?
The InChIKey is YXZBTHCIBWIYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFO/c1-11-3-5-12(6-4-11)7-8-13-9-10-14(19-2)15(17)16(13)18/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene?
2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene has a molecular weight of 284.80 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 59705776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).