(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate

C20H22F2O2 — CID 139854239

IUPAC(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)Oc2ccc3c(F)c(F)ccc3c2)CC1
InChIInChI=1S/C20H22F2O2/c1-2-3-13-4-6-14(7-5-13)20(23)24-16-9-10-17-15(12-16)8-11-18(21)19(17)22/h8-14H,2-7H2,1H3
InChIKeySUIQFIXSIRYKHP-UHFFFAOYSA-N
MW332.39 g/mol
LogP5.63
Rot. Bonds4

About (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate

(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate (PubChem CID 139854239) has the molecular formula C20H22F2O2 and a molecular weight of 332.39 g/mol. Its IUPAC name is (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
PubChem CID139854239
Molecular FormulaC20H22F2O2
Molecular Weight332.39 g/mol
Exact Mass332.16
IUPAC Name(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)Oc2ccc3c(F)c(F)ccc3c2)CC1
InChIInChI=1S/C20H22F2O2/c1-2-3-13-4-6-14(7-5-13)20(23)24-16-9-10-17-15(12-16)8-11-18(21)19(17)22/h8-14H,2-7H2,1H3
InChIKeySUIQFIXSIRYKHP-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
(6-fluoro-3-pyridinyl) 4-propylcyclohexane-1-carboxylate
CID 19765611
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 139855254
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 139855683

Frequently Asked Questions

What is the IUPAC name of (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate?
The IUPAC name of (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate (CID 139854239) is (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)Oc2ccc3c(F)c(F)ccc3c2)CC1.
What is the InChIKey of (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate?
The InChIKey is SUIQFIXSIRYKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O2/c1-2-3-13-4-6-14(7-5-13)20(23)24-16-9-10-17-15(12-16)8-11-18(21)19(17)22/h8-14H,2-7H2,1H3.
What are the key properties of (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate?
(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 139854239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).