2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C18H16F6O2 — CID 11494600

IUPAC2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OCc1ccccc1
InChIInChI=1S/C18H16F6O2/c1-11-8-14(16(25,17(19,20)21)18(22,23)24)9-12(2)15(11)26-10-13-6-4-3-5-7-13/h3-9,25H,10H2,1-2H3
InChIKeyDBYVBLSNADPMAB-UHFFFAOYSA-N
MW378.31 g/mol
LogP5.19
Rot. Bonds4

About 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11494600) has the molecular formula C18H16F6O2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11494600
Molecular FormulaC18H16F6O2
Molecular Weight378.31 g/mol
Exact Mass378.11
IUPAC Name2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OCc1ccccc1
InChIInChI=1S/C18H16F6O2/c1-11-8-14(16(25,17(19,20)21)18(22,23)24)9-12(2)15(11)26-10-13-6-4-3-5-7-13/h3-9,25H,10H2,1-2H3
InChIKeyDBYVBLSNADPMAB-UHFFFAOYSA-N
XLogP5.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.31
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11494600) is 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OCc1ccccc1.
What is the InChIKey of 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DBYVBLSNADPMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6O2/c1-11-8-14(16(25,17(19,20)21)18(22,23)24)9-12(2)15(11)26-10-13-6-4-3-5-7-13/h3-9,25H,10H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 378.31 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11494600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).