4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid

C17H22ClFO2 — CID 105396244

IUPAC4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(c2cc(F)ccc2Cl)C1
InChIInChI=1S/C17H22ClFO2/c1-17(2,3)10-4-6-12(16(20)21)13(8-10)14-9-11(19)5-7-15(14)18/h5,7,9-10,12-13H,4,6,8H2,1-3H3,(H,20,21)
InChIKeySQCKNRUPXPSYKV-UHFFFAOYSA-N
MW312.81 g/mol
LogP5.11
Rot. Bonds2

About 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 105396244) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID105396244
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Name4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(c2cc(F)ccc2Cl)C1
InChIInChI=1S/C17H22ClFO2/c1-17(2,3)10-4-6-12(16(20)21)13(8-10)14-9-11(19)5-7-15(14)18/h5,7,9-10,12-13H,4,6,8H2,1-3H3,(H,20,21)
InChIKeySQCKNRUPXPSYKV-UHFFFAOYSA-N
XLogP5.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.81
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid (CID 105396244) is 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C(=O)O)C(c2cc(F)ccc2Cl)C1.
What is the InChIKey of 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is SQCKNRUPXPSYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-17(2,3)10-4-6-12(16(20)21)13(8-10)14-9-11(19)5-7-15(14)18/h5,7,9-10,12-13H,4,6,8H2,1-3H3,(H,20,21).
What are the key properties of 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 312.81 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 105396244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).