1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine

C12H17F2NS — CID 105406246

IUPAC1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NS/c1-2-3-16-8-12(15)6-9-4-10(13)7-11(14)5-9/h4-5,7,12H,2-3,6,8,15H2,1H3
InChIKeyISAGBNACRBFKGR-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.98
Rot. Bonds6

About 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine

1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine (PubChem CID 105406246) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine
PubChem CID105406246
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NS/c1-2-3-16-8-12(15)6-9-4-10(13)7-11(14)5-9/h4-5,7,12H,2-3,6,8,15H2,1H3
InChIKeyISAGBNACRBFKGR-UHFFFAOYSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.98
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

1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 105406250
1-(3,5-difluorophenyl)-2-propylsulfanylethanol
CID 65129891
(2R)-2-amino-3-(3,5-difluorophenyl)propan-1-ol
CID 162341885
1-(1-ethylpyrazol-4-yl)-3-propylsulfanylpropan-2-amine
CID 65128491
1-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135054
(2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine
CID 89258105
1-(4-fluorophenyl)-2-propylsulfanylethanamine
CID 65128851
1-(3,5-difluorophenyl)-4-methoxybutan-2-amine
CID 115601754
4-(3,5-difluorophenyl)-3-methylbutan-2-amine
CID 105404517
1-ethyl-3,5-difluorobenzene;methanamine
CID 154650973
1-(3,5-difluorophenyl)-2-methylpentan-3-amine
CID 105404557
1-(3,5-difluorophenyl)-4-methoxy-4-methylpentan-2-amine
CID 103029524

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine (CID 105406246) is 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine is CCCSCC(N)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine?
The InChIKey is ISAGBNACRBFKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-2-3-16-8-12(15)6-9-4-10(13)7-11(14)5-9/h4-5,7,12H,2-3,6,8,15H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine?
1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine has a molecular weight of 245.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 105406246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).