6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine

C14H21F2NOS — CID 106714797

IUPAC6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine
SMILESCC(C)(CN)CCCCS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H21F2NOS/c1-14(2,10-17)7-3-4-8-19(18)11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8,10,17H2,1-2H3
InChIKeyDLSAHPMCBAOPRO-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.23
Rot. Bonds7

About 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine

6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine (PubChem CID 106714797) has the molecular formula C14H21F2NOS and a molecular weight of 289.39 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine
PubChem CID106714797
Molecular FormulaC14H21F2NOS
Molecular Weight289.39 g/mol
Exact Mass289.13
IUPAC Name6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine
SMILESCC(C)(CN)CCCCS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H21F2NOS/c1-14(2,10-17)7-3-4-8-19(18)11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8,10,17H2,1-2H3
InChIKeyDLSAHPMCBAOPRO-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine?
The IUPAC name of 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine (CID 106714797) is 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine.
What is the SMILES notation for 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine?
The canonical SMILES for 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine is CC(C)(CN)CCCCS(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine?
The InChIKey is DLSAHPMCBAOPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NOS/c1-14(2,10-17)7-3-4-8-19(18)11-5-6-12(15)13(16)9-11/h5-6,9H,3-4,7-8,10,17H2,1-2H3.
What are the key properties of 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine?
6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine has a molecular weight of 289.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine is sourced from PubChem (CID 106714797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).