(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate

C22H25F3O2 — CID 139854653

IUPAC(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc3c(F)c(F)c(F)cc3c2)CC1
InChIInChI=1S/C22H25F3O2/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/h10-15H,2-9H2,1H3
InChIKeyNZFPWWUDEUWTKP-UHFFFAOYSA-N
MW378.43 g/mol
LogP6.55
Rot. Bonds6

About (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate

(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 139854653) has the molecular formula C22H25F3O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
PubChem CID139854653
Molecular FormulaC22H25F3O2
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc3c(F)c(F)c(F)cc3c2)CC1
InChIInChI=1S/C22H25F3O2/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/h10-15H,2-9H2,1H3
InChIKeyNZFPWWUDEUWTKP-UHFFFAOYSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.55
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 139854239
(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139853890
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
[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
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 56633222
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273

Frequently Asked Questions

What is the IUPAC name of (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate (CID 139854653) is (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc3c(F)c(F)c(F)cc3c2)CC1.
What is the InChIKey of (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is NZFPWWUDEUWTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O2/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/h10-15H,2-9H2,1H3.
What are the key properties of (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate?
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 139854653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).