2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol

C17H25ClFNO — CID 102857419

IUPAC2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol
SMILESCC1CCC(C(O)Cc2cccc(Cl)c2F)(N(C)C)CC1
InChIInChI=1S/C17H25ClFNO/c1-12-7-9-17(10-8-12,20(2)3)15(21)11-13-5-4-6-14(18)16(13)19/h4-6,12,15,21H,7-11H2,1-3H3
InChIKeyNASYORGMWUSZPZ-UHFFFAOYSA-N
MW313.84 g/mol
LogP3.89
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol

2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol (PubChem CID 102857419) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol
PubChem CID102857419
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol
SMILESCC1CCC(C(O)Cc2cccc(Cl)c2F)(N(C)C)CC1
InChIInChI=1S/C17H25ClFNO/c1-12-7-9-17(10-8-12,20(2)3)15(21)11-13-5-4-6-14(18)16(13)19/h4-6,12,15,21H,7-11H2,1-3H3
InChIKeyNASYORGMWUSZPZ-UHFFFAOYSA-N
XLogP3.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethanol
CID 82802497
2-(2-chloro-4-methylphenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol
CID 106867449
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(4-methylcyclohexyl)ethanamine
CID 82805685
2-(3-chloro-2-fluorophenyl)-1-cyclopropylethanol
CID 82802724
2-(5-chlorothiophen-2-yl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol
CID 79074352
2-(3-chloro-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 102857380
2-(3-chloro-2-fluorophenyl)-1-(1-ethylcyclopentyl)ethanol
CID 102867504
2-(3-chloro-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 102867266
1-[2-(3-chloro-2-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103452151
2-(3-chloro-2-fluorophenyl)-1-[1-(2-methylpropyl)cyclopentyl]ethanol
CID 102867488
2-(3-chloro-2-fluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanamine
CID 82805344
2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 102857332

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol (CID 102857419) is 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol is CC1CCC(C(O)Cc2cccc(Cl)c2F)(N(C)C)CC1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol?
The InChIKey is NASYORGMWUSZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-12-7-9-17(10-8-12,20(2)3)15(21)11-13-5-4-6-14(18)16(13)19/h4-6,12,15,21H,7-11H2,1-3H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol?
2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol has a molecular weight of 313.84 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol is sourced from PubChem (CID 102857419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).