2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine

C14H21F2NO2S — CID 54114620

IUPAC2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
SMILESCCC(F)(F)CNCCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21F2NO2S/c1-3-14(15,16)11-17-9-4-10-20(18,19)13-7-5-12(2)6-8-13/h5-8,17H,3-4,9-11H2,1-2H3
InChIKeyNJMDRENAGZFSDM-UHFFFAOYSA-N
MW305.39 g/mol
LogP2.79
Rot. Bonds8

About 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine

2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine (PubChem CID 54114620) has the molecular formula C14H21F2NO2S and a molecular weight of 305.39 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
PubChem CID54114620
Molecular FormulaC14H21F2NO2S
Molecular Weight305.39 g/mol
Exact Mass305.13
IUPAC Name2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
SMILESCCC(F)(F)CNCCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21F2NO2S/c1-3-14(15,16)11-17-9-4-10-20(18,19)13-7-5-12(2)6-8-13/h5-8,17H,3-4,9-11H2,1-2H3
InChIKeyNJMDRENAGZFSDM-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene
CID 162047256
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
N-[3-(4-fluorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
CID 64639829
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
N-[3-(4-methylphenyl)sulfonylpropyl]piperidin-4-amine
CID 118527474
1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62505693
4-fluoro-N-[2-(4-methylphenyl)sulfonylethyl]aniline
CID 106512341

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine?
The IUPAC name of 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine (CID 54114620) is 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine.
What is the SMILES notation for 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine?
The canonical SMILES for 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine is CCC(F)(F)CNCCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine?
The InChIKey is NJMDRENAGZFSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2S/c1-3-14(15,16)11-17-9-4-10-20(18,19)13-7-5-12(2)6-8-13/h5-8,17H,3-4,9-11H2,1-2H3.
What are the key properties of 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine?
2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine has a molecular weight of 305.39 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine is sourced from PubChem (CID 54114620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).