1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one

C19H27F3O3S — CID 58145511

IUPAC1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCCc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C19H27F3O3S/c1-4-16-12-15(9-10-18(16)19(20,21)22)13-17(23)8-6-5-7-11-26(24,25)14(2)3/h9-10,12,14H,4-8,11,13H2,1-3H3
InChIKeyVZCKKCGECHUFHZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.76
Rot. Bonds10

About 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one

1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145511) has the molecular formula C19H27F3O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145511
Molecular FormulaC19H27F3O3S
Molecular Weight392.48 g/mol
Exact Mass392.16
IUPAC Name1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCCc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C19H27F3O3S/c1-4-16-12-15(9-10-18(16)19(20,21)22)13-17(23)8-6-5-7-11-26(24,25)14(2)3/h9-10,12,14H,4-8,11,13H2,1-3H3
InChIKeyVZCKKCGECHUFHZ-UHFFFAOYSA-N
XLogP4.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144729
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145507
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58145441
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144332
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one (CID 58145511) is 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one is CCc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F.
What is the InChIKey of 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is VZCKKCGECHUFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3S/c1-4-16-12-15(9-10-18(16)19(20,21)22)13-17(23)8-6-5-7-11-26(24,25)14(2)3/h9-10,12,14H,4-8,11,13H2,1-3H3.
What are the key properties of 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 392.48 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).