2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid

C25H40F2O3 — CID 67848202

IUPAC2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C(=O)O)CC1.CCCCCCCc1ccc(O)c(F)c1F
InChIInChI=1S/C13H18F2O.C12H22O2/c1-2-3-4-5-6-7-10-8-9-11(16)13(15)12(10)14;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h8-9,16H,2-7H2,1H3;10-11H,2-9H2,1H3,(H,13,14)
InChIKeyZYZMDEGHQAQDEI-UHFFFAOYSA-N
MW426.59 g/mol
LogP7.64
Rot. Bonds11

About 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid

2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid (PubChem CID 67848202) has the molecular formula C25H40F2O3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
PubChem CID67848202
Molecular FormulaC25H40F2O3
Molecular Weight426.59 g/mol
Exact Mass426.29
IUPAC Name2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C(=O)O)CC1.CCCCCCCc1ccc(O)c(F)c1F
InChIInChI=1S/C13H18F2O.C12H22O2/c1-2-3-4-5-6-7-10-8-9-11(16)13(15)12(10)14;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h8-9,16H,2-7H2,1H3;10-11H,2-9H2,1H3,(H,13,14)
InChIKeyZYZMDEGHQAQDEI-UHFFFAOYSA-N
XLogP7.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
2,3-difluoro-4-hexylphenol
CID 19910978
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid
CID 160853385
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 141265956
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid (CID 67848202) is 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid is CCCCCC1CCC(C(=O)O)CC1.CCCCCCCc1ccc(O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid?
The InChIKey is ZYZMDEGHQAQDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O.C12H22O2/c1-2-3-4-5-6-7-10-8-9-11(16)13(15)12(10)14;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h8-9,16H,2-7H2,1H3;10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid?
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid has a molecular weight of 426.59 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67848202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).