(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate

C20H27F3O2 — CID 18646075

IUPAC(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C(=O)Oc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C20H27F3O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)20(24)25-16-12-17(21)19(23)18(22)13-16/h12-15H,2-11H2,1H3
InChIKeySEAKEEHQXWXOTK-UHFFFAOYSA-N
MW356.43 g/mol
LogP6.18
Rot. Bonds8

About (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate

(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate (PubChem CID 18646075) has the molecular formula C20H27F3O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
PubChem CID18646075
Molecular FormulaC20H27F3O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C(=O)Oc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C20H27F3O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)20(24)25-16-12-17(21)19(23)18(22)13-16/h12-15H,2-11H2,1H3
InChIKeySEAKEEHQXWXOTK-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 56.18
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

methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159278842
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(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
(4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866462
(3,5-difluoro-4-methoxyphenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867899
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 56633222
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57162710

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate (CID 18646075) is (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate is CCCCCCCC1CCC(C(=O)Oc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate?
The InChIKey is SEAKEEHQXWXOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)20(24)25-16-12-17(21)19(23)18(22)13-16/h12-15H,2-11H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate?
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate is sourced from PubChem (CID 18646075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).