N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine

C13H19F2NS — CID 55092288

IUPACN-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine
SMILESCCC(C)NCC(C)Sc1ccc(F)cc1F
InChIInChI=1S/C13H19F2NS/c1-4-9(2)16-8-10(3)17-13-6-5-11(14)7-12(13)15/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyNICHTJQBWNXVFY-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.83
Rot. Bonds6

About N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine

N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine (PubChem CID 55092288) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine
PubChem CID55092288
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine
SMILESCCC(C)NCC(C)Sc1ccc(F)cc1F
InChIInChI=1S/C13H19F2NS/c1-4-9(2)16-8-10(3)17-13-6-5-11(14)7-12(13)15/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyNICHTJQBWNXVFY-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 64702656
N-[2-(2,4-difluorophenyl)sulfanylpropyl]cyclopentanamine
CID 62577788
N-[(2,4-difluorophenyl)methyl]butan-2-amine
CID 43177291
(2R)-N-[(2,5-difluorophenyl)methyl]butan-2-amine
CID 93284909
4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol
CID 64820392
3-(2,4-difluorophenyl)sulfanyl-N'-hydroxybutanimidamide
CID 76883620
4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64709839
2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
2-(2,4-difluorophenyl)sulfanylbutanamide
CID 62899928
N-[2-(3,5-difluorophenyl)ethyl]butan-2-amine
CID 62604630
1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286578
N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
CID 63806400

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine?
The IUPAC name of N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine (CID 55092288) is N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine?
The canonical SMILES for N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine is CCC(C)NCC(C)Sc1ccc(F)cc1F.
What is the InChIKey of N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine?
The InChIKey is NICHTJQBWNXVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-4-9(2)16-8-10(3)17-13-6-5-11(14)7-12(13)15/h5-7,9-10,16H,4,8H2,1-3H3.
What are the key properties of N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine?
N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine has a molecular weight of 259.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)sulfanylpropyl]butan-2-amine is sourced from PubChem (CID 55092288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).