1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one

C27H32F6O3 — CID 91584767

IUPAC1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one
SMILESCCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1C(=O)CCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H32F6O3/c1-4-18-14-21(25(2,3)12-11-17-5-6-19(15-34)20(13-17)16-35)7-8-22(18)23(36)9-10-24(26(28,29)30)27(31,32)33/h5-8,13-14,24,34-35H,4,9-12,15-16H2,1-3H3
InChIKeyNFLQKVJLXZWLPK-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.85
Rot. Bonds11

About 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one

1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one (PubChem CID 91584767) has the molecular formula C27H32F6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Name1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one
PubChem CID91584767
Molecular FormulaC27H32F6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one
SMILESCCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1C(=O)CCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H32F6O3/c1-4-18-14-21(25(2,3)12-11-17-5-6-19(15-34)20(13-17)16-35)7-8-22(18)23(36)9-10-24(26(28,29)30)27(31,32)33/h5-8,13-14,24,34-35H,4,9-12,15-16H2,1-3H3
InChIKeyNFLQKVJLXZWLPK-UHFFFAOYSA-N
XLogP6.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one?
The IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one (CID 91584767) is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one?
The canonical SMILES for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one is CCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1C(=O)CCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one?
The InChIKey is NFLQKVJLXZWLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6O3/c1-4-18-14-21(25(2,3)12-11-17-5-6-19(15-34)20(13-17)16-35)7-8-22(18)23(36)9-10-24(26(28,29)30)27(31,32)33/h5-8,13-14,24,34-35H,4,9-12,15-16H2,1-3H3.
What are the key properties of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one?
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one has a molecular weight of 518.54 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 91584767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).