(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate

C25H35F3O2 — CID 57297999

IUPAC(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
SMILESCCCCCC1(COC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C25H35F3O2/c1-2-3-6-11-24(12-7-4-8-13-24)18-30-23(29)25(14-9-5-10-15-25)19-16-20(26)22(28)21(27)17-19/h16-17H,2-15,18H2,1H3
InChIKeySXOPOWOFLXVDQU-UHFFFAOYSA-N
MW424.55 g/mol
LogP7.38
Rot. Bonds8

About (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate

(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate (PubChem CID 57297999) has the molecular formula C25H35F3O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
PubChem CID57297999
Molecular FormulaC25H35F3O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
SMILESCCCCCC1(COC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C25H35F3O2/c1-2-3-6-11-24(12-7-4-8-13-24)18-30-23(29)25(14-9-5-10-15-25)19-16-20(26)22(28)21(27)17-19/h16-17H,2-15,18H2,1H3
InChIKeySXOPOWOFLXVDQU-UHFFFAOYSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 57.38
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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Frequently Asked Questions

What is the IUPAC name of (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate (CID 57297999) is (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate is CCCCCC1(COC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1.
What is the InChIKey of (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is SXOPOWOFLXVDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3O2/c1-2-3-6-11-24(12-7-4-8-13-24)18-30-23(29)25(14-9-5-10-15-25)19-16-20(26)22(28)21(27)17-19/h16-17H,2-15,18H2,1H3.
What are the key properties of (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57297999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).