molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate

C27H31F7O3 — CID 159172924

IUPACmolecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
SMILESCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H27F7O3.2H2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(33,34)37-19-12-20(28)24(21(29)13-19)26(35)36-18-10-22(30)25(32)23(31)11-18;;/h10-17H,2-9H2,1H3;2*1H
InChIKeyKLXMFPOZZWKNAS-UHFFFAOYSA-N
MW536.53 g/mol
LogP8.70
Rot. Bonds6

About molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate

molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate (PubChem CID 159172924) has the molecular formula C27H31F7O3 and a molecular weight of 536.53 g/mol. Its IUPAC name is molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemolecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
PubChem CID159172924
Molecular FormulaC27H31F7O3
Molecular Weight536.53 g/mol
Exact Mass536.22
IUPAC Namemolecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
SMILESCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H27F7O3.2H2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(33,34)37-19-12-20(28)24(21(29)13-19)26(35)36-18-10-22(30)25(32)23(31)11-18;;/h10-17H,2-9H2,1H3;2*1H
InChIKeyKLXMFPOZZWKNAS-UHFFFAOYSA-N
XLogP8.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen
CID 159912383
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
CID 142146438
6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
CID 158145820
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
5-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;methane;molecular hydrogen
CID 159648311
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene
CID 121367346
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate?
The IUPAC name of molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate (CID 159172924) is molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate.
What is the SMILES notation for molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate?
The canonical SMILES for molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate is CC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate?
The InChIKey is KLXMFPOZZWKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F7O3.2H2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)27(33,34)37-19-12-20(28)24(21(29)13-19)26(35)36-18-10-22(30)25(32)23(31)11-18;;/h10-17H,2-9H2,1H3;2*1H.
What are the key properties of molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate?
molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate has a molecular weight of 536.53 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate is sourced from PubChem (CID 159172924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).