1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine

C17H25F2NS — CID 105412607

IUPAC1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine
SMILESCCCNC(Cc1cc(F)cc(F)c1)CC1CCSCC1
InChIInChI=1S/C17H25F2NS/c1-2-5-20-17(10-13-3-6-21-7-4-13)11-14-8-15(18)12-16(19)9-14/h8-9,12-13,17,20H,2-7,10-11H2,1H3
InChIKeyAOGXKGUJKIAFIY-UHFFFAOYSA-N
MW313.46 g/mol
LogP4.41
Rot. Bonds7

About 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine

1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine (PubChem CID 105412607) has the molecular formula C17H25F2NS and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine
PubChem CID105412607
Molecular FormulaC17H25F2NS
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine
SMILESCCCNC(Cc1cc(F)cc(F)c1)CC1CCSCC1
InChIInChI=1S/C17H25F2NS/c1-2-5-20-17(10-13-3-6-21-7-4-13)11-14-8-15(18)12-16(19)9-14/h8-9,12-13,17,20H,2-7,10-11H2,1H3
InChIKeyAOGXKGUJKIAFIY-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105105020
1-(3,5-difluorophenyl)-3-(1,3-dioxolan-2-yl)-N-propylpropan-2-amine
CID 103547300
N-[2-(3,5-difluorophenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105412296
1-(3-methoxyphenyl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105133671
1-(3-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105095850
5-phenyl-N-propyl-1-(thian-4-yl)pentan-2-amine
CID 105139780
[1-cyclopropyl-3-(3,5-difluorophenyl)propan-2-yl]hydrazine
CID 105206578
1-cyclopropyl-3-(3,5-difluorophenyl)-1-methoxy-N-propylpropan-2-amine
CID 105407026
1-(3,4-difluorophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
CID 115846981
4-(oxolan-2-yl)-N-propyl-1-(thian-4-yl)butan-2-amine
CID 105156823
1-(3,5-difluorophenyl)-4-methylidene-N-propylhexan-2-amine
CID 66039224
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine
CID 105406268

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine (CID 105412607) is 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine is CCCNC(Cc1cc(F)cc(F)c1)CC1CCSCC1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine?
The InChIKey is AOGXKGUJKIAFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NS/c1-2-5-20-17(10-13-3-6-21-7-4-13)11-14-8-15(18)12-16(19)9-14/h8-9,12-13,17,20H,2-7,10-11H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine?
1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine has a molecular weight of 313.46 g/mol, XLogP of 4.41, 7 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-propyl-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105412607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).