[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate

C25H34F2O2 — CID 101167002

IUPAC[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate
SMILESCCCC1CCC(C2CCC(c3ccc(OC(=O)C4CC4(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H34F2O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-14-22(15-13-21)29-24(28)23-16-25(23,26)27/h12-15,17-20,23H,2-11,16H2,1H3
InChIKeyFWDVOHRJFYKDQU-UHFFFAOYSA-N
MW404.54 g/mol
LogP7.13
Rot. Bonds6

About [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate

[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate (PubChem CID 101167002) has the molecular formula C25H34F2O2 and a molecular weight of 404.54 g/mol. Its IUPAC name is [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate
PubChem CID101167002
Molecular FormulaC25H34F2O2
Molecular Weight404.54 g/mol
Exact Mass404.25
IUPAC Name[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate
SMILESCCCC1CCC(C2CCC(c3ccc(OC(=O)C4CC4(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H34F2O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-14-22(15-13-21)29-24(28)23-16-25(23,26)27/h12-15,17-20,23H,2-11,16H2,1H3
InChIKeyFWDVOHRJFYKDQU-UHFFFAOYSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2-[(1S,2S)-2-cyclopropylcyclopropyl]acetate
CID 102373288
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate
CID 101167001

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate (CID 101167002) is [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate is CCCC1CCC(C2CCC(c3ccc(OC(=O)C4CC4(F)F)cc3)CC2)CC1.
What is the InChIKey of [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is FWDVOHRJFYKDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-14-22(15-13-21)29-24(28)23-16-25(23,26)27/h12-15,17-20,23H,2-11,16H2,1H3.
What are the key properties of [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate?
[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 101167002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).