1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine

C13H19F2NO2S — CID 62601882

IUPAC1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO2S/c1-3-7-16-13(6-8-19(2,17)18)10-4-5-11(14)12(15)9-10/h4-5,9,13,16H,3,6-8H2,1-2H3
InChIKeyHISQOTVQRVNYTO-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.44
Rot. Bonds7

About 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine

1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 62601882) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
PubChem CID62601882
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC Name1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO2S/c1-3-7-16-13(6-8-19(2,17)18)10-4-5-11(14)12(15)9-10/h4-5,9,13,16H,3,6-8H2,1-2H3
InChIKeyHISQOTVQRVNYTO-UHFFFAOYSA-N
XLogP2.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 62603368
1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 82810385
1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine
CID 104804644
1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 115848347
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 103214795
N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 65132803
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine
CID 115848516

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine (CID 62601882) is 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine is CCCNC(CCS(C)(=O)=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is HISQOTVQRVNYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-3-7-16-13(6-8-19(2,17)18)10-4-5-11(14)12(15)9-10/h4-5,9,13,16H,3,6-8H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 291.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 62601882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).