2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol

C22H31F5O3 — CID 151839330

IUPAC2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol
SMILESCCCCCCCCC(C1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1)C(O)(O)O
InChIInChI=1S/C22H31F5O3/c1-2-3-4-5-6-7-8-15(22(28,29)30)13-9-11-14(12-10-13)16-17(23)19(25)21(27)20(26)18(16)24/h13-15,28-30H,2-12H2,1H3
InChIKeySGIDHTLRTRHDRZ-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.65
Rot. Bonds10

About 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol

2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol (PubChem CID 151839330) has the molecular formula C22H31F5O3 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol.

Molecular Properties

Compound Name2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol
PubChem CID151839330
Molecular FormulaC22H31F5O3
Molecular Weight438.48 g/mol
Exact Mass438.22
IUPAC Name2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol
SMILESCCCCCCCCC(C1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1)C(O)(O)O
InChIInChI=1S/C22H31F5O3/c1-2-3-4-5-6-7-8-15(22(28,29)30)13-9-11-14(12-10-13)16-17(23)19(25)21(27)20(26)18(16)24/h13-15,28-30H,2-12H2,1H3
InChIKeySGIDHTLRTRHDRZ-UHFFFAOYSA-N
XLogP5.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.65
H-Bond Donors ≤ 53
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

1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene
CID 151748375
1,1,1-tripropoxydecan-2-ylcyclopropane
CID 151363480
1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
CID 151665668
1-(4-cyclopropylphenyl)octan-1-ol
CID 79980004
(1-cyclopropyl-1,1-dimethoxydecan-2-yl)cyclopropane
CID 151507432
1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
CID 150232796
1-cyclopropylheptan-1-ol
CID 10909821
1-cyclopropyltetradecan-1-ol
CID 63461268
1-cyclopropyltridecan-1-ol
CID 63410999
1-cyclopropyloctylcyclopropane
CID 141276542
1-(2,3,4,5,6-pentafluorophenyl)heptan-1-ol
CID 115783388
(2-chloro-2-methylnonadecan-3-yl)cyclohexane
CID 70371697

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol?
The IUPAC name of 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol (CID 151839330) is 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol.
What is the SMILES notation for 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol?
The canonical SMILES for 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol is CCCCCCCCC(C1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1)C(O)(O)O.
What is the InChIKey of 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol?
The InChIKey is SGIDHTLRTRHDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5O3/c1-2-3-4-5-6-7-8-15(22(28,29)30)13-9-11-14(12-10-13)16-17(23)19(25)21(27)20(26)18(16)24/h13-15,28-30H,2-12H2,1H3.
What are the key properties of 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol?
2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol has a molecular weight of 438.48 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol is sourced from PubChem (CID 151839330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).