6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one

C17H22F3NO — CID 159412163

IUPAC6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one
SMILESCC(CC(=O)Cc1ccc(C2CCNC2)cc1)CC(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-12(10-17(18,19)20)8-16(22)9-13-2-4-14(5-3-13)15-6-7-21-11-15/h2-5,12,15,21H,6-11H2,1H3
InChIKeyLOSAKEWKPFNXAL-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.85
Rot. Bonds6

About 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one

6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one (PubChem CID 159412163) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one.

Molecular Properties

Compound Name6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one
PubChem CID159412163
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one
SMILESCC(CC(=O)Cc1ccc(C2CCNC2)cc1)CC(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-12(10-17(18,19)20)8-16(22)9-13-2-4-14(5-3-13)15-6-7-21-11-15/h2-5,12,15,21H,6-11H2,1H3
InChIKeyLOSAKEWKPFNXAL-UHFFFAOYSA-N
XLogP3.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(4-pyrrolidin-3-ylphenyl)acetate
CID 117275092
(1S)-1-methoxy-1-phenyl-3-(4-pyrrolidin-3-ylphenyl)propan-2-one
CID 58315799
2-methyl-4-(4-pyrrolidin-3-ylphenyl)butan-2-ol
CID 117116636
2-(4-pyrrolidin-3-ylphenyl)butanoic acid
CID 116988501
3-(4-butan-2-ylphenyl)pyrrolidine
CID 82112617
(3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 71742225
1-(2-fluoro-4-methoxyphenyl)-2-(4-pyrrolidin-3-ylphenyl)ethanone
CID 58315633
4-piperidin-3-yl-1-(4-propan-2-ylphenyl)pentan-2-one
CID 116594441
3-[4-(2-fluoropropyl)phenyl]piperidine
CID 84687072
(3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine;hydrochloride
CID 71742224
3-[4-(2,2-dimethylpropyl)phenyl]piperidine
CID 117335235
3-(4-ethylphenyl)azepane
CID 83819662

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one?
The IUPAC name of 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one (CID 159412163) is 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one.
What is the SMILES notation for 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one?
The canonical SMILES for 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one is CC(CC(=O)Cc1ccc(C2CCNC2)cc1)CC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one?
The InChIKey is LOSAKEWKPFNXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-12(10-17(18,19)20)8-16(22)9-13-2-4-14(5-3-13)15-6-7-21-11-15/h2-5,12,15,21H,6-11H2,1H3.
What are the key properties of 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one?
6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one has a molecular weight of 313.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-4-methyl-1-(4-pyrrolidin-3-ylphenyl)hexan-2-one is sourced from PubChem (CID 159412163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).