ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide

C16H25F4NO3S — CID 90913053

IUPACethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide
SMILESCC.CC.CCc1ccccc1C(F)(F)C(F)(F)C(=O)NS(C)(=O)=O
InChIInChI=1S/C12H13F4NO3S.2C2H6/c1-3-8-6-4-5-7-9(8)11(13,14)12(15,16)10(18)17-21(2,19)20;2*1-2/h4-7H,3H2,1-2H3,(H,17,18);2*1-2H3
InChIKeyDGUOYVNNLYJMBM-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.10
Rot. Bonds5

About ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide

ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide (PubChem CID 90913053) has the molecular formula C16H25F4NO3S and a molecular weight of 387.44 g/mol. Its IUPAC name is ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide.

Molecular Properties

Compound Nameethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide
PubChem CID90913053
Molecular FormulaC16H25F4NO3S
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Nameethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide
SMILESCC.CC.CCc1ccccc1C(F)(F)C(F)(F)C(=O)NS(C)(=O)=O
InChIInChI=1S/C12H13F4NO3S.2C2H6/c1-3-8-6-4-5-7-9(8)11(13,14)12(15,16)10(18)17-21(2,19)20;2*1-2/h4-7H,3H2,1-2H3,(H,17,18);2*1-2H3
InChIKeyDGUOYVNNLYJMBM-UHFFFAOYSA-N
XLogP4.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 151121032
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2-(2-ethylphenyl)propan-2-ol
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(2R)-2-methylsulfonyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]propanamide
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amino-(2-ethylphenyl)methanediol
CID 174590364
3-(2-ethylphenyl)-N-oxidopentan-3-amine
CID 141431136
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CID 117349418
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
3-(methanesulfonamido)-N,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
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(2R)-N-methylsulfonyl-2-phenylbutanamide
CID 94188019

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide?
The IUPAC name of ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide (CID 90913053) is ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide.
What is the SMILES notation for ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide?
The canonical SMILES for ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide is CC.CC.CCc1ccccc1C(F)(F)C(F)(F)C(=O)NS(C)(=O)=O.
What is the InChIKey of ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide?
The InChIKey is DGUOYVNNLYJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3S.2C2H6/c1-3-8-6-4-5-7-9(8)11(13,14)12(15,16)10(18)17-21(2,19)20;2*1-2/h4-7H,3H2,1-2H3,(H,17,18);2*1-2H3.
What are the key properties of ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide?
ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide has a molecular weight of 387.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-ethylphenyl)-2,2,3,3-tetrafluoro-N-methylsulfonylpropanamide is sourced from PubChem (CID 90913053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).