(4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol

C16H22ClFO2 — CID 116755605

IUPAC(4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol
SMILESCOC1(C(O)c2ccc(Cl)cc2F)CCC(C)(C)CC1
InChIInChI=1S/C16H22ClFO2/c1-15(2)6-8-16(20-3,9-7-15)14(19)12-5-4-11(17)10-13(12)18/h4-5,10,14,19H,6-9H2,1-3H3
InChIKeyKLEYWTDDKPDLTK-UHFFFAOYSA-N
MW300.80 g/mol
LogP4.50
Rot. Bonds3

About (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol

(4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol (PubChem CID 116755605) has the molecular formula C16H22ClFO2 and a molecular weight of 300.80 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol
PubChem CID116755605
Molecular FormulaC16H22ClFO2
Molecular Weight300.80 g/mol
Exact Mass300.13
IUPAC Name(4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol
SMILESCOC1(C(O)c2ccc(Cl)cc2F)CCC(C)(C)CC1
InChIInChI=1S/C16H22ClFO2/c1-15(2)6-8-16(20-3,9-7-15)14(19)12-5-4-11(17)10-13(12)18/h4-5,10,14,19H,6-9H2,1-3H3
InChIKeyKLEYWTDDKPDLTK-UHFFFAOYSA-N
XLogP4.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol
CID 116755628
(5-fluoro-2-methylphenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol
CID 116755728
(2,5-dichlorophenyl)-(1-methoxycyclopentyl)methanol
CID 104610351
(2,5-difluorophenyl)-(1-methoxycycloheptyl)methanol
CID 116756000
(2-fluoro-4-methoxyphenyl)-(1-methoxycyclopentyl)methanol
CID 103395478
(4-chloro-2-fluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 116753618
(2,4-difluorophenyl)-(1-methoxy-3-methylcyclohexyl)methanol
CID 116754991
(5-chloro-2-methoxyphenyl)-(1-methoxycycloheptyl)methanol
CID 116756025
2-(3,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanol
CID 116755577
[(4-chloro-2-fluorophenyl)-(1-methoxycyclopentyl)methyl]hydrazine
CID 105268763
(2-fluorophenyl)-(1-methoxycycloheptyl)methanol
CID 116755788
(2-fluorophenyl)-(1-methoxy-4-methylcyclohexyl)methanol
CID 116754393

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol?
The IUPAC name of (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol (CID 116755605) is (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol?
The canonical SMILES for (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol is COC1(C(O)c2ccc(Cl)cc2F)CCC(C)(C)CC1.
What is the InChIKey of (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol?
The InChIKey is KLEYWTDDKPDLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFO2/c1-15(2)6-8-16(20-3,9-7-15)14(19)12-5-4-11(17)10-13(12)18/h4-5,10,14,19H,6-9H2,1-3H3.
What are the key properties of (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol?
(4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol has a molecular weight of 300.80 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol is sourced from PubChem (CID 116755605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).