3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol

C18H23FO2 — CID 64745980

IUPAC3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1CCC(OCc2ccc(F)cc2C#CCO)CC1C
InChIInChI=1S/C18H23FO2/c1-13-5-8-18(10-14(13)2)21-12-16-6-7-17(19)11-15(16)4-3-9-20/h6-7,11,13-14,18,20H,5,8-10,12H2,1-2H3
InChIKeyTXRZHELXJDQEED-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.51
Rot. Bonds3

About 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol

3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 64745980) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID64745980
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1CCC(OCc2ccc(F)cc2C#CCO)CC1C
InChIInChI=1S/C18H23FO2/c1-13-5-8-18(10-14(13)2)21-12-16-6-7-17(19)11-15(16)4-3-9-20/h6-7,11,13-14,18,20H,5,8-10,12H2,1-2H3
InChIKeyTXRZHELXJDQEED-UHFFFAOYSA-N
XLogP3.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclobutyloxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 62141594
2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64744378
2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
CID 107908702
3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 62124665
3-[5-fluoro-2-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 104564489
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 82007412
3-[2-(3,5-dimethylcyclohexyl)oxy-5-fluorophenyl]prop-2-yn-1-ol
CID 64731121
3-[2-(cyclopentyloxymethyl)phenyl]prop-2-yn-1-ol
CID 54969852
3-[2-(cyclohexyloxymethyl)phenyl]prop-2-yn-1-ol
CID 54969756
5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
CID 114380858
2-(2,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
CID 64740615

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 64745980) is 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol is CC1CCC(OCc2ccc(F)cc2C#CCO)CC1C.
What is the InChIKey of 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is TXRZHELXJDQEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO2/c1-13-5-8-18(10-14(13)2)21-12-16-6-7-17(19)11-15(16)4-3-9-20/h6-7,11,13-14,18,20H,5,8-10,12H2,1-2H3.
What are the key properties of 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 290.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 64745980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).