N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine

C13H20FNOS — CID 64657509

IUPACN-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCS(=O)c1ccc(F)cc1
InChIInChI=1S/C13H20FNOS/c1-11(2)10-15-8-3-9-17(16)13-6-4-12(14)5-7-13/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyJNKYMQPBIBAQAJ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.57
Rot. Bonds7

About N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine

N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine (PubChem CID 64657509) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine
PubChem CID64657509
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC NameN-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCS(=O)c1ccc(F)cc1
InChIInChI=1S/C13H20FNOS/c1-11(2)10-15-8-3-9-17(16)13-6-4-12(14)5-7-13/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyJNKYMQPBIBAQAJ-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.57
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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Related Compounds

N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64653845
3-(4-fluorophenyl)sulfinyl-N-propan-2-ylpropan-1-amine
CID 64657510
N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64659343
N-[2-(4-fluorophenyl)sulfinylethyl]propan-1-amine
CID 64659465
N-[3-(4-fluorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
CID 64639829
2-(4-fluorophenyl)sulfinyl-N-(2-methylpropyl)acetamide
CID 63790699
3-(4-fluorophenyl)sulfinylpropan-1-amine
CID 58684769
tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
CID 142223161
N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine
CID 64660306
1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 113318017
6-(4-fluorophenyl)sulfinylhexan-2-one
CID 64635188
1-fluoro-4-(4-phenylbutylsulfinyl)benzene
CID 114334866

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine (CID 64657509) is N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine is CC(C)CNCCCS(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The InChIKey is JNKYMQPBIBAQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-11(2)10-15-8-3-9-17(16)13-6-4-12(14)5-7-13/h4-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine?
N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine has a molecular weight of 257.37 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine is sourced from PubChem (CID 64657509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).