1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one

C26H28F6O2 — CID 142348851

IUPAC1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one
SMILESCCC(=O)C1CCC[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C26H28F6O2/c1-3-22(33)18-8-7-11-21(23(2,16-18)19-9-5-4-6-10-19)17-12-14-20(15-13-17)24(34,25(27,28)29)26(30,31)32/h4-6,9-10,12-15,18,21,34H,3,7-8,11,16H2,1-2H3/t18?,21-,23+/m0/s1
InChIKeyUPOSPYOCNYAADR-DNPUCPKASA-N
MW486.50 g/mol
LogP7.21
Rot. Bonds5

About 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one

1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one (PubChem CID 142348851) has the molecular formula C26H28F6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one
PubChem CID142348851
Molecular FormulaC26H28F6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one
SMILESCCC(=O)C1CCC[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C26H28F6O2/c1-3-22(33)18-8-7-11-21(23(2,16-18)19-9-5-4-6-10-19)17-12-14-20(15-13-17)24(34,25(27,28)29)26(30,31)32/h4-6,9-10,12-15,18,21,34H,3,7-8,11,16H2,1-2H3/t18?,21-,23+/m0/s1
InChIKeyUPOSPYOCNYAADR-DNPUCPKASA-N
XLogP7.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one?
The IUPAC name of 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one (CID 142348851) is 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one is CCC(=O)C1CCC[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one?
The InChIKey is UPOSPYOCNYAADR-DNPUCPKASA-N. The full InChI is InChI=1S/C26H28F6O2/c1-3-22(33)18-8-7-11-21(23(2,16-18)19-9-5-4-6-10-19)17-12-14-20(15-13-17)24(34,25(27,28)29)26(30,31)32/h4-6,9-10,12-15,18,21,34H,3,7-8,11,16H2,1-2H3/t18?,21-,23+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one?
1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one has a molecular weight of 486.50 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylcycloheptyl]propan-1-one is sourced from PubChem (CID 142348851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).