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

C14H21F2NO2S — CID 54313370

IUPAC3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
SMILESCc1ccc(S(=O)(=O)CCCNCCC(C)(F)F)cc1
InChIInChI=1S/C14H21F2NO2S/c1-12-4-6-13(7-5-12)20(18,19)11-3-9-17-10-8-14(2,15)16/h4-7,17H,3,8-11H2,1-2H3
InChIKeySMLGKUAYKNJCEP-UHFFFAOYSA-N
MW305.39 g/mol
LogP2.79
Rot. Bonds8

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

3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine (PubChem CID 54313370) has the molecular formula C14H21F2NO2S and a molecular weight of 305.39 g/mol. Its IUPAC name is 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
PubChem CID54313370
Molecular FormulaC14H21F2NO2S
Molecular Weight305.39 g/mol
Exact Mass305.13
IUPAC Name3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
SMILESCc1ccc(S(=O)(=O)CCCNCCC(C)(F)F)cc1
InChIInChI=1S/C14H21F2NO2S/c1-12-4-6-13(7-5-12)20(18,19)11-3-9-17-10-8-14(2,15)16/h4-7,17H,3,8-11H2,1-2H3
InChIKeySMLGKUAYKNJCEP-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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine?
The IUPAC name of 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine (CID 54313370) is 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine.
What is the SMILES notation for 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine?
The canonical SMILES for 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine is Cc1ccc(S(=O)(=O)CCCNCCC(C)(F)F)cc1.
What is the InChIKey of 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine?
The InChIKey is SMLGKUAYKNJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2S/c1-12-4-6-13(7-5-12)20(18,19)11-3-9-17-10-8-14(2,15)16/h4-7,17H,3,8-11H2,1-2H3.
What are the key properties of 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine?
3,3-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 3,3-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine is sourced from PubChem (CID 54313370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).