1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene

C31H49F5O3 — CID 151748375

IUPAC1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene
SMILESCCCCCCCCC(C1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C31H49F5O3/c1-5-9-10-11-12-13-14-24(31(37-19-6-2,38-20-7-3)39-21-8-4)22-15-17-23(18-16-22)25-26(32)28(34)30(36)29(35)27(25)33/h22-24H,5-21H2,1-4H3
InChIKeyRNZNJXSKNSJUNH-UHFFFAOYSA-N
MW564.72 g/mol
LogP9.96
Rot. Bonds19

About 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene

1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene (PubChem CID 151748375) has the molecular formula C31H49F5O3 and a molecular weight of 564.72 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene
PubChem CID151748375
Molecular FormulaC31H49F5O3
Molecular Weight564.72 g/mol
Exact Mass564.36
IUPAC Name1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene
SMILESCCCCCCCCC(C1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C31H49F5O3/c1-5-9-10-11-12-13-14-24(31(37-19-6-2,38-20-7-3)39-21-8-4)22-15-17-23(18-16-22)25-26(32)28(34)30(36)29(35)27(25)33/h22-24H,5-21H2,1-4H3
InChIKeyRNZNJXSKNSJUNH-UHFFFAOYSA-N
XLogP9.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,1-tripropoxydecan-2-ylcyclopropane
CID 151363480
2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol
CID 151839330
(1-cyclooctyl-1,1-dipropoxydecan-2-yl)cyclooctane
CID 152602584
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
CID 150232796
1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene
CID 151165053
(1-cyclopropyl-1,1-dimethoxydecan-2-yl)cyclopropane
CID 151507432
1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
CID 151665668
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843
(2-cyclohexyl-1,1-dimethoxydecyl)benzene
CID 150097969
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene (CID 151748375) is 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene is CCCCCCCCC(C1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene?
The InChIKey is RNZNJXSKNSJUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49F5O3/c1-5-9-10-11-12-13-14-24(31(37-19-6-2,38-20-7-3)39-21-8-4)22-15-17-23(18-16-22)25-26(32)28(34)30(36)29(35)27(25)33/h22-24H,5-21H2,1-4H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene?
1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene has a molecular weight of 564.72 g/mol, XLogP of 9.96, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene is sourced from PubChem (CID 151748375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).