(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate

C22H27F3O2 — CID 139952034

IUPAC(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2=Cc3cc(F)c(F)c(F)c3CC2)CC1
InChIInChI=1S/C22H27F3O2/c1-2-3-4-5-14-6-8-15(9-7-14)22(26)27-17-10-11-18-16(12-17)13-19(23)21(25)20(18)24/h12-15H,2-11H2,1H3
InChIKeyYSKKUOYEGZOCHX-UHFFFAOYSA-N
MW380.45 g/mol
LogP6.32
Rot. Bonds6

About (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate

(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 139952034) has the molecular formula C22H27F3O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
PubChem CID139952034
Molecular FormulaC22H27F3O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2=Cc3cc(F)c(F)c(F)c3CC2)CC1
InChIInChI=1S/C22H27F3O2/c1-2-3-4-5-14-6-8-15(9-7-14)22(26)27-17-10-11-18-16(12-17)13-19(23)21(25)20(18)24/h12-15H,2-11H2,1H3
InChIKeyYSKKUOYEGZOCHX-UHFFFAOYSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-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-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 139952175
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate
CID 139951924
(5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 139952218
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate
CID 139952197
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
[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
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139952238
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57162710
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478

Frequently Asked Questions

What is the IUPAC name of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate (CID 139952034) is (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)OC2=Cc3cc(F)c(F)c(F)c3CC2)CC1.
What is the InChIKey of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is YSKKUOYEGZOCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O2/c1-2-3-4-5-14-6-8-15(9-7-14)22(26)27-17-10-11-18-16(12-17)13-19(23)21(25)20(18)24/h12-15H,2-11H2,1H3.
What are the key properties of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate?
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 139952034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).