(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate

C28H31F3O2 — CID 139951924

IUPAC(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OC3=Cc4cc(F)c(F)c(F)c4CC3)cc2)CC1
InChIInChI=1S/C28H31F3O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)28(32)33-23-14-15-24-22(16-23)17-25(29)27(31)26(24)30/h10-13,16-19H,2-9,14-15H2,1H3
InChIKeyDBPVUHSRIAXLEI-UHFFFAOYSA-N
MW456.55 g/mol
LogP8.10
Rot. Bonds7

About (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate

(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate (PubChem CID 139951924) has the molecular formula C28H31F3O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate
PubChem CID139951924
Molecular FormulaC28H31F3O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OC3=Cc4cc(F)c(F)c(F)c4CC3)cc2)CC1
InChIInChI=1S/C28H31F3O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)28(32)33-23-14-15-24-22(16-23)17-25(29)27(31)26(24)30/h10-13,16-19H,2-9,14-15H2,1H3
InChIKeyDBPVUHSRIAXLEI-UHFFFAOYSA-N
XLogP8.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 58.10
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'}

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Related Compounds

(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139952034
6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139952238
[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 22089413
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 139952175
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 139947277

Frequently Asked Questions

What is the IUPAC name of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate (CID 139951924) is (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)OC3=Cc4cc(F)c(F)c(F)c4CC3)cc2)CC1.
What is the InChIKey of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is DBPVUHSRIAXLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)28(32)33-23-14-15-24-22(16-23)17-25(29)27(31)26(24)30/h10-13,16-19H,2-9,14-15H2,1H3.
What are the key properties of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate?
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 456.55 g/mol, XLogP of 8.10, 7 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-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 139951924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).