1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine

C14H19F2NS — CID 105175997

IUPAC1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine
SMILESNC(Cc1ccc(F)c(F)c1)CC1CCSCC1
InChIInChI=1S/C14H19F2NS/c15-13-2-1-11(9-14(13)16)8-12(17)7-10-3-5-18-6-4-10/h1-2,9-10,12H,3-8,17H2
InChIKeyRDVDLEYKPFVECM-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.37
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine

1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine (PubChem CID 105175997) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine
PubChem CID105175997
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine
SMILESNC(Cc1ccc(F)c(F)c1)CC1CCSCC1
InChIInChI=1S/C14H19F2NS/c15-13-2-1-11(9-14(13)16)8-12(17)7-10-3-5-18-6-4-10/h1-2,9-10,12H,3-8,17H2
InChIKeyRDVDLEYKPFVECM-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine
CID 105089697
1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine
CID 105151400
1-(3-chloro-4-fluorophenyl)-3-cycloheptylpropan-2-amine
CID 103042970
3-cyclopropyl-1-(3,4-difluorophenyl)butan-2-amine
CID 83155125
1-(2-chloro-5-fluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 102622980
1-cyclobutyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine
CID 103168395
1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine
CID 105179945
[1-cyclobutyl-3-(3,4-difluorophenyl)propan-2-yl]hydrazine
CID 105310203
1-(3-fluoro-4-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
CID 105084457
1-(thian-4-yl)-3-thiophen-2-ylpropan-2-amine
CID 105134176
1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine
CID 105143676
[1-(3,4-difluorophenyl)-3-(oxan-4-yl)propan-2-yl]hydrazine
CID 105298960

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine (CID 105175997) is 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine is NC(Cc1ccc(F)c(F)c1)CC1CCSCC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine?
The InChIKey is RDVDLEYKPFVECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c15-13-2-1-11(9-14(13)16)8-12(17)7-10-3-5-18-6-4-10/h1-2,9-10,12H,3-8,17H2.
What are the key properties of 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine?
1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine has a molecular weight of 271.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105175997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).