2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid

C24H25F5O2 — CID 18410846

IUPAC2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCC1CCC(c2cc(F)c(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C24H25F5O2/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-17(25)21(24(30)31)23(29)20(16)15-10-18(26)22(28)19(27)11-15/h10-14H,2-9H2,1H3,(H,30,31)
InChIKeyFAVHDTYHYMSDCG-UHFFFAOYSA-N
MW440.45 g/mol
LogP7.60
Rot. Bonds7

About 2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid

2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 18410846) has the molecular formula C24H25F5O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID18410846
Molecular FormulaC24H25F5O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESCCCCCC1CCC(c2cc(F)c(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C24H25F5O2/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-17(25)21(24(30)31)23(29)20(16)15-10-18(26)22(28)19(27)11-15/h10-14H,2-9H2,1H3,(H,30,31)
InChIKeyFAVHDTYHYMSDCG-UHFFFAOYSA-N
XLogP7.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[4-[(E)-hex-3-enyl]cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18411020
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410732
2,6-difluoro-4-[1-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 57001020
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852
5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid
CID 155367797
CID 162030737
CID 162030737
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020470
1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020454

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid (CID 18410846) is 2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid is CCCCCC1CCC(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-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is FAVHDTYHYMSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5O2/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-17(25)21(24(30)31)23(29)20(16)15-10-18(26)22(28)19(27)11-15/h10-14H,2-9H2,1H3,(H,30,31).
What are the key properties of 2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 440.45 g/mol, XLogP of 7.60, 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-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 18410846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).