1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid

C23H22F4O3 — CID 10364928

IUPAC1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(OC4CCC(C(F)(F)F)CC4)cc3)c(F)c2)CC1
InChIInChI=1S/C23H22F4O3/c24-20-13-16(22(11-12-22)21(28)29)5-10-19(20)14-1-6-17(7-2-14)30-18-8-3-15(4-9-18)23(25,26)27/h1-2,5-7,10,13,15,18H,3-4,8-9,11-12H2,(H,28,29)
InChIKeyUJEZCMCMAKNZKV-UHFFFAOYSA-N
MW422.42 g/mol
LogP6.11
Rot. Bonds5

About 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 10364928) has the molecular formula C23H22F4O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID10364928
Molecular FormulaC23H22F4O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(OC4CCC(C(F)(F)F)CC4)cc3)c(F)c2)CC1
InChIInChI=1S/C23H22F4O3/c24-20-13-16(22(11-12-22)21(28)29)5-10-19(20)14-1-6-17(7-2-14)30-18-8-3-15(4-9-18)23(25,26)27/h1-2,5-7,10,13,15,18H,3-4,8-9,11-12H2,(H,28,29)
InChIKeyUJEZCMCMAKNZKV-UHFFFAOYSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 10364928) is 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccc(OC4CCC(C(F)(F)F)CC4)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UJEZCMCMAKNZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4O3/c24-20-13-16(22(11-12-22)21(28)29)5-10-19(20)14-1-6-17(7-2-14)30-18-8-3-15(4-9-18)23(25,26)27/h1-2,5-7,10,13,15,18H,3-4,8-9,11-12H2,(H,28,29).
What are the key properties of 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 422.42 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10364928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).