4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid

C13H13F3O2 — CID 19746986

IUPAC4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H13F3O2/c14-10-5-9(6-11(15)12(10)16)7-1-3-8(4-2-7)13(17)18/h5-8H,1-4H2,(H,17,18)
InChIKeyHGWZTADXSKCNII-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.46
Rot. Bonds2

About 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid

4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 19746986) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID19746986
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H13F3O2/c14-10-5-9(6-11(15)12(10)16)7-1-3-8(4-2-7)13(17)18/h5-8H,1-4H2,(H,17,18)
InChIKeyHGWZTADXSKCNII-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid (CID 19746986) is 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is HGWZTADXSKCNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-10-5-9(6-11(15)12(10)16)7-1-3-8(4-2-7)13(17)18/h5-8H,1-4H2,(H,17,18).
What are the key properties of 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid?
4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19746986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).