N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine

C12H17F2NOS — CID 115720905

IUPACN-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
SMILESCC(NCCCS(C)=O)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NOS/c1-9(15-6-3-7-17(2)16)11-8-10(13)4-5-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyQILZUKXKIVNWQW-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.38
Rot. Bonds6

About N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine

N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115720905) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
PubChem CID115720905
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC NameN-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
SMILESCC(NCCCS(C)=O)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NOS/c1-9(15-6-3-7-17(2)16)11-8-10(13)4-5-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyQILZUKXKIVNWQW-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.38
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-[1-(2,5-difluorophenyl)ethyl]-5-methylhexan-1-amine
CID 115325076
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115720989
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
N-[1-(2,5-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115900168
N-[1-(2,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 55176100
N-[1-(2,5-difluorophenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43203819
1-(2,5-difluorophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 63983699
4-[1-(2,5-difluorophenyl)ethylamino]butan-2-ol
CID 64912368
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261722
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115721045
1-(2,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 43203398
N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine
CID 104758066

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine (CID 115720905) is N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine is CC(NCCCS(C)=O)c1cc(F)ccc1F.
What is the InChIKey of N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is QILZUKXKIVNWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-9(15-6-3-7-17(2)16)11-8-10(13)4-5-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 261.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115720905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).