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

C14H21F2NS — CID 105406250

IUPAC1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(Cc1cc(F)cc(F)c1)NCC
InChIInChI=1S/C14H21F2NS/c1-3-5-18-10-14(17-4-2)8-11-6-12(15)9-13(16)7-11/h6-7,9,14,17H,3-5,8,10H2,1-2H3
InChIKeyGGUZIOGOUXEIKT-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.63
Rot. Bonds8

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

1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine (PubChem CID 105406250) has the molecular formula C14H21F2NS and a molecular weight of 273.39 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
PubChem CID105406250
Molecular FormulaC14H21F2NS
Molecular Weight273.39 g/mol
Exact Mass273.14
IUPAC Name1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(Cc1cc(F)cc(F)c1)NCC
InChIInChI=1S/C14H21F2NS/c1-3-5-18-10-14(17-4-2)8-11-6-12(15)9-13(16)7-11/h6-7,9,14,17H,3-5,8,10H2,1-2H3
InChIKeyGGUZIOGOUXEIKT-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.63
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-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128565
1-(3,5-difluorophenyl)-3-propylsulfanylpropan-2-amine
CID 105406246
1-(3-chlorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128510
1-(3,5-difluorophenyl)-N,4-diethylhexan-2-amine
CID 82923051
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propan-2-ylsulfanylpropan-2-amine
CID 79709055
1-(3,5-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
CID 105412463
1-(3,5-difluorophenyl)-N-ethyl-4-propoxybutan-2-amine
CID 105412474
N-ethyl-1-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135077
N-ethyl-1-propylsulfanyl-3-pyridin-3-ylpropan-2-amine
CID 104736344
1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 82922146
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine
CID 105406268
1-(3-bromo-5-fluorophenyl)-3-tert-butylsulfanyl-N-ethylpropan-2-amine
CID 79709297

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine (CID 105406250) is 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine is CCCSCC(Cc1cc(F)cc(F)c1)NCC.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The InChIKey is GGUZIOGOUXEIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NS/c1-3-5-18-10-14(17-4-2)8-11-6-12(15)9-13(16)7-11/h6-7,9,14,17H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine?
1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine has a molecular weight of 273.39 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 105406250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).