2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid

C25H25F5O2 — CID 18411020

IUPAC2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCC/C=C/CCC1CCC(c2cc(F)c(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C25H25F5O2/c1-2-3-4-5-6-14-7-9-15(10-8-14)17-13-18(26)22(25(31)32)24(30)21(17)16-11-19(27)23(29)20(28)12-16/h3-4,11-15H,2,5-10H2,1H3,(H,31,32)/b4-3+
InChIKeyLKDFJYHEUZNQAS-ONEGZZNKSA-N
MW452.46 g/mol
LogP7.77
Rot. Bonds7

About 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid

2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 18411020) has the molecular formula C25H25F5O2 and a molecular weight of 452.46 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID18411020
Molecular FormulaC25H25F5O2
Molecular Weight452.46 g/mol
Exact Mass452.18
IUPAC Name2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCC/C=C/CCC1CCC(c2cc(F)c(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C25H25F5O2/c1-2-3-4-5-6-14-7-9-15(10-8-14)17-13-18(26)22(25(31)32)24(30)21(17)16-11-19(27)23(29)20(28)12-16/h3-4,11-15H,2,5-10H2,1H3,(H,31,32)/b4-3+
InChIKeyLKDFJYHEUZNQAS-ONEGZZNKSA-N
XLogP7.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410846
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410732
1,2-difluoro-3-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 134365576
2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 57001020
2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178301
2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178836
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid
CID 141020388

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid (CID 18411020) is 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid is CC/C=C/CCC1CCC(c2cc(F)c(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is LKDFJYHEUZNQAS-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H25F5O2/c1-2-3-4-5-6-14-7-9-15(10-8-14)17-13-18(26)22(25(31)32)24(30)21(17)16-11-19(27)23(29)20(28)12-16/h3-4,11-15H,2,5-10H2,1H3,(H,31,32)/b4-3+.
What are the key properties of 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 452.46 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 18411020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).