3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid

C16H20F2O2 — CID 162547919

IUPAC3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid
SMILESCC1CCC(c2ccc(C(F)(F)CC(=O)O)cc2)CC1
InChIInChI=1S/C16H20F2O2/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16(17,18)10-15(19)20/h6-9,11-12H,2-5,10H2,1H3,(H,19,20)
InChIKeySKAFEZITWJTWDZ-UHFFFAOYSA-N
MW282.33 g/mol
LogP4.55
Rot. Bonds4

About 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid

3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid (PubChem CID 162547919) has the molecular formula C16H20F2O2 and a molecular weight of 282.33 g/mol. Its IUPAC name is 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid
PubChem CID162547919
Molecular FormulaC16H20F2O2
Molecular Weight282.33 g/mol
Exact Mass282.14
IUPAC Name3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid
SMILESCC1CCC(c2ccc(C(F)(F)CC(=O)O)cc2)CC1
InChIInChI=1S/C16H20F2O2/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16(17,18)10-15(19)20/h6-9,11-12H,2-5,10H2,1H3,(H,19,20)
InChIKeySKAFEZITWJTWDZ-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-methylcyclohexyl)benzoic acid
CID 56632428
difluoro-[4-(4-methylcyclohexyl)phenyl]methanol
CID 70852484
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
2-[4-(4-methylcyclohexyl)phenyl]propan-2-ol
CID 117336939
3,3-difluoro-3-(4-propylphenyl)propanoic acid
CID 116838337
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
carbonyl difluoride;[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
CID 90949618
5-(4-cyclohexylphenyl)-5,5-difluoropentanoic acid
CID 28931302
2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 141124897
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
2-[4-(4-methylcyclohexyl)phenyl]propan-2-amine
CID 117335176
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one
CID 18650515

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid?
The IUPAC name of 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid (CID 162547919) is 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid?
The canonical SMILES for 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid is CC1CCC(c2ccc(C(F)(F)CC(=O)O)cc2)CC1.
What is the InChIKey of 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid?
The InChIKey is SKAFEZITWJTWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O2/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16(17,18)10-15(19)20/h6-9,11-12H,2-5,10H2,1H3,(H,19,20).
What are the key properties of 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid?
3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid has a molecular weight of 282.33 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid is sourced from PubChem (CID 162547919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).