(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol

C17H23ClF2O — CID 107477167

IUPAC(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol
SMILESCC(C)(C)C1CCC(C(O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C17H23ClF2O/c1-17(2,3)11-6-4-10(5-7-11)16(21)12-8-14(19)15(20)9-13(12)18/h8-11,16,21H,4-7H2,1-3H3
InChIKeyMDUFYPPXHMGINI-UHFFFAOYSA-N
MW316.82 g/mol
LogP5.50
Rot. Bonds2

About (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol

(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol (PubChem CID 107477167) has the molecular formula C17H23ClF2O and a molecular weight of 316.82 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol
PubChem CID107477167
Molecular FormulaC17H23ClF2O
Molecular Weight316.82 g/mol
Exact Mass316.14
IUPAC Name(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol
SMILESCC(C)(C)C1CCC(C(O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C17H23ClF2O/c1-17(2,3)11-6-4-10(5-7-11)16(21)12-8-14(19)15(20)9-13(12)18/h8-11,16,21H,4-7H2,1-3H3
InChIKeyMDUFYPPXHMGINI-UHFFFAOYSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.82
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylcyclohexyl)-(2-chloro-4-fluoro-5-methylphenyl)methanol
CID 81050009
1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol
CID 107477114
(4-chloro-2,5-difluorophenyl)-cyclobutylmethanol
CID 115837947
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 107477055
(3-bromo-2-fluorophenyl)-(4-tert-butylcyclohexyl)methanol
CID 106644575
(2-chloro-4-fluorophenyl)-cyclopropylmethanol
CID 58392404
(4-tert-butylcyclohexyl)-(2-methylphenyl)methanol
CID 65403189
1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
CID 105400029
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol
CID 107477160
(2-chloro-4,5-difluorophenyl)-piperidin-2-ylmethanol
CID 107476748
[(4-tert-butylcyclohexyl)-(4-chloro-2-fluorophenyl)methyl]hydrazine
CID 105232745
(2-chloro-4-methylphenyl)-cyclopropylmethanol
CID 58392529

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol?
The IUPAC name of (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol (CID 107477167) is (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol.
What is the SMILES notation for (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol?
The canonical SMILES for (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol is CC(C)(C)C1CCC(C(O)c2cc(F)c(F)cc2Cl)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol?
The InChIKey is MDUFYPPXHMGINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2O/c1-17(2,3)11-6-4-10(5-7-11)16(21)12-8-14(19)15(20)9-13(12)18/h8-11,16,21H,4-7H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol?
(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol has a molecular weight of 316.82 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol is sourced from PubChem (CID 107477167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).