2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid

C17H20BrFO2 — CID 67844255

IUPAC2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1CCC(c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C17H20BrFO2/c1-2-3-14(17(20)21)12-6-4-11(5-7-12)13-8-9-15(18)16(19)10-13/h2,8-12,14H,1,3-7H2,(H,20,21)
InChIKeyALWUERFPXHUMGA-UHFFFAOYSA-N
MW355.25 g/mol
LogP5.14
Rot. Bonds5

About 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid

2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid (PubChem CID 67844255) has the molecular formula C17H20BrFO2 and a molecular weight of 355.25 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid
PubChem CID67844255
Molecular FormulaC17H20BrFO2
Molecular Weight355.25 g/mol
Exact Mass354.06
IUPAC Name2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1CCC(c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C17H20BrFO2/c1-2-3-14(17(20)21)12-6-4-11(5-7-12)13-8-9-15(18)16(19)10-13/h2,8-12,14H,1,3-7H2,(H,20,21)
InChIKeyALWUERFPXHUMGA-UHFFFAOYSA-N
XLogP5.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.25
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid?
The IUPAC name of 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid (CID 67844255) is 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid.
What is the SMILES notation for 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid?
The canonical SMILES for 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid is C=CCC(C(=O)O)C1CCC(c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid?
The InChIKey is ALWUERFPXHUMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFO2/c1-2-3-14(17(20)21)12-6-4-11(5-7-12)13-8-9-15(18)16(19)10-13/h2,8-12,14H,1,3-7H2,(H,20,21).
What are the key properties of 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid?
2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid has a molecular weight of 355.25 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid is sourced from PubChem (CID 67844255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).