(6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one

C16H18F6O3 — CID 139428084

IUPAC(6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one
SMILESC[C@H](CC(=O)CC(C)(O)C(F)(F)F)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C16H18F6O3/c1-10(6-12(23)8-14(2,24)16(20,21)22)11-4-3-5-13(7-11)25-9-15(17,18)19/h3-5,7,10,24H,6,8-9H2,1-2H3/t10-,14?/m1/s1
InChIKeyLPPVSCHTKPBSRN-IAPIXIRKSA-N
MW372.31 g/mol
LogP4.39
Rot. Bonds7

About (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one

(6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one (PubChem CID 139428084) has the molecular formula C16H18F6O3 and a molecular weight of 372.31 g/mol. Its IUPAC name is (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one.

Molecular Properties

Compound Name(6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one
PubChem CID139428084
Molecular FormulaC16H18F6O3
Molecular Weight372.31 g/mol
Exact Mass372.12
IUPAC Name(6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one
SMILESC[C@H](CC(=O)CC(C)(O)C(F)(F)F)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C16H18F6O3/c1-10(6-12(23)8-14(2,24)16(20,21)22)11-4-3-5-13(7-11)25-9-15(17,18)19/h3-5,7,10,24H,6,8-9H2,1-2H3/t10-,14?/m1/s1
InChIKeyLPPVSCHTKPBSRN-IAPIXIRKSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one with MolForge

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Related Compounds

(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide
CID 139414577
1-[3-[(1R)-1-hydroxyethyl]phenoxy]-2,3-dimethylbutan-2-ol
CID 104930630
6-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 174811246
N-ethyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]propan-1-amine
CID 114079130
3-[[3-(1-hydroxyethyl)phenoxy]methyl]pentan-3-ol
CID 114494412
1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethanol
CID 116789730
3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79628999
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
(2S)-2-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 119291435
2-methylpropan-2-amine;N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162622088
(3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide
CID 176658521
3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099

Frequently Asked Questions

What is the IUPAC name of (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one?
The IUPAC name of (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one (CID 139428084) is (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one.
What is the SMILES notation for (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one?
The canonical SMILES for (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one is C[C@H](CC(=O)CC(C)(O)C(F)(F)F)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one?
The InChIKey is LPPVSCHTKPBSRN-IAPIXIRKSA-N. The full InChI is InChI=1S/C16H18F6O3/c1-10(6-12(23)8-14(2,24)16(20,21)22)11-4-3-5-13(7-11)25-9-15(17,18)19/h3-5,7,10,24H,6,8-9H2,1-2H3/t10-,14?/m1/s1.
What are the key properties of (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one?
(6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one has a molecular weight of 372.31 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one is sourced from PubChem (CID 139428084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).