1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid

C15H17F3O3 — CID 117486934

IUPAC1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1c(C(F)F)cc(F)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17F3O3/c1-21-12-10(13(17)18)7-9(16)8-11(12)15(14(19)20)5-3-2-4-6-15/h7-8,13H,2-6H2,1H3,(H,19,20)
InChIKeyROOOSFSFJANUHW-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.06
Rot. Bonds4

About 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid

1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 117486934) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID117486934
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1c(C(F)F)cc(F)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17F3O3/c1-21-12-10(13(17)18)7-9(16)8-11(12)15(14(19)20)5-3-2-4-6-15/h7-8,13H,2-6H2,1H3,(H,19,20)
InChIKeyROOOSFSFJANUHW-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid
CID 117480935
1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117437881
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428766
1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117352658
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117430569
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551
1-(2-methoxy-3-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117442750
1-(5-fluoro-3-methoxy-2-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117424249

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid (CID 117486934) is 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid is COc1c(C(F)F)cc(F)cc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is ROOOSFSFJANUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-21-12-10(13(17)18)7-9(16)8-11(12)15(14(19)20)5-3-2-4-6-15/h7-8,13H,2-6H2,1H3,(H,19,20).
What are the key properties of 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid?
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117486934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).