1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol

C21H32F6O2 — CID 59716046

IUPAC1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol
SMILESCCC(O)COC(C1CCC2CC3CCCCC3CC2C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H32F6O2/c1-2-18(28)12-29-19(20(22,23)24,21(25,26)27)17-8-7-15-9-13-5-3-4-6-14(13)10-16(15)11-17/h13-18,28H,2-12H2,1H3
InChIKeyIXKFWLNXBDDSGO-UHFFFAOYSA-N
MW430.47 g/mol
LogP6.27
Rot. Bonds5

About 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol

1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol (PubChem CID 59716046) has the molecular formula C21H32F6O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol.

Molecular Properties

Compound Name1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol
PubChem CID59716046
Molecular FormulaC21H32F6O2
Molecular Weight430.47 g/mol
Exact Mass430.23
IUPAC Name1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol
SMILESCCC(O)COC(C1CCC2CC3CCCCC3CC2C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H32F6O2/c1-2-18(28)12-29-19(20(22,23)24,21(25,26)27)17-8-7-15-9-13-5-3-4-6-14(13)10-16(15)11-17/h13-18,28H,2-12H2,1H3
InChIKeyIXKFWLNXBDDSGO-UHFFFAOYSA-N
XLogP6.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?
The IUPAC name of 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol (CID 59716046) is 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol.
What is the SMILES notation for 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?
The canonical SMILES for 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol is CCC(O)COC(C1CCC2CC3CCCCC3CC2C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?
The InChIKey is IXKFWLNXBDDSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O2/c1-2-18(28)12-29-19(20(22,23)24,21(25,26)27)17-8-7-15-9-13-5-3-4-6-14(13)10-16(15)11-17/h13-18,28H,2-12H2,1H3.
What are the key properties of 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?
1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol has a molecular weight of 430.47 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol is sourced from PubChem (CID 59716046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).