2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

C33H50F12O3 — CID 23405402

IUPAC2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
SMILESCCCCOC(C)OC1(C(F)(F)F)CCCC1C(C)(CC)CC(C)(C)C12CCC(C1)C(C(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C33H50F12O3/c1-8-10-16-47-20(3)48-28(32(40,41)42)14-11-12-23(28)25(6,9-2)19-24(4,5)27-15-13-21(17-27)22(18-27)26(7,46)29(34,35)30(36,37)31(38,39)33(43,44)45/h20-23,46H,8-19H2,1-7H3
InChIKeyFTNCMGUSCFNRBQ-UHFFFAOYSA-N
MW722.74 g/mol
LogP11.13
Rot. Bonds15

About 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol (PubChem CID 23405402) has the molecular formula C33H50F12O3 and a molecular weight of 722.74 g/mol. Its IUPAC name is 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol.

Molecular Properties

Compound Name2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
PubChem CID23405402
Molecular FormulaC33H50F12O3
Molecular Weight722.74 g/mol
Exact Mass722.36
IUPAC Name2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
SMILESCCCCOC(C)OC1(C(F)(F)F)CCCC1C(C)(CC)CC(C)(C)C12CCC(C1)C(C(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C33H50F12O3/c1-8-10-16-47-20(3)48-28(32(40,41)42)14-11-12-23(28)25(6,9-2)19-24(4,5)27-15-13-21(17-27)22(18-27)26(7,46)29(34,35)30(36,37)31(38,39)33(43,44)45/h20-23,46H,8-19H2,1-7H3
InChIKeyFTNCMGUSCFNRBQ-UHFFFAOYSA-N
XLogP11.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol?
The IUPAC name of 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol (CID 23405402) is 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol.
What is the SMILES notation for 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol?
The canonical SMILES for 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol is CCCCOC(C)OC1(C(F)(F)F)CCCC1C(C)(CC)CC(C)(C)C12CCC(C1)C(C(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol?
The InChIKey is FTNCMGUSCFNRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50F12O3/c1-8-10-16-47-20(3)48-28(32(40,41)42)14-11-12-23(28)25(6,9-2)19-24(4,5)27-15-13-21(17-27)22(18-27)26(7,46)29(34,35)30(36,37)31(38,39)33(43,44)45/h20-23,46H,8-19H2,1-7H3.
What are the key properties of 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol?
2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol has a molecular weight of 722.74 g/mol, XLogP of 11.13, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(1-butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol is sourced from PubChem (CID 23405402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).