4-(2,5-difluorophenyl)sulfanylbutan-1-amine

C10H13F2NS — CID 43530759

IUPAC4-(2,5-difluorophenyl)sulfanylbutan-1-amine
SMILESNCCCCSc1cc(F)ccc1F
InChIInChI=1S/C10H13F2NS/c11-8-3-4-9(12)10(7-8)14-6-2-1-5-13/h3-4,7H,1-2,5-6,13H2
InChIKeyINFUIALPPSHDDY-UHFFFAOYSA-N
MW217.28 g/mol
LogP2.80
Rot. Bonds5

About 4-(2,5-difluorophenyl)sulfanylbutan-1-amine

4-(2,5-difluorophenyl)sulfanylbutan-1-amine (PubChem CID 43530759) has the molecular formula C10H13F2NS and a molecular weight of 217.28 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)sulfanylbutan-1-amine
PubChem CID43530759
Molecular FormulaC10H13F2NS
Molecular Weight217.28 g/mol
Exact Mass217.07
IUPAC Name4-(2,5-difluorophenyl)sulfanylbutan-1-amine
SMILESNCCCCSc1cc(F)ccc1F
InChIInChI=1S/C10H13F2NS/c11-8-3-4-9(12)10(7-8)14-6-2-1-5-13/h3-4,7H,1-2,5-6,13H2
InChIKeyINFUIALPPSHDDY-UHFFFAOYSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 52.80
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

5-(2,5-difluorophenyl)sulfanylpentan-1-ol
CID 62226939
5-(2,5-difluorophenyl)sulfanylpentanenitrile
CID 60665590
5-(2,5-difluorophenyl)sulfanylpentanehydrazide
CID 55215054
3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol
CID 106811633
N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine
CID 62577626
2-[3-(2,5-difluorophenyl)sulfanylpropoxy]aniline
CID 43518988
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434
5-(2,5-difluorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063344
2-(2-azidoethylsulfanyl)-1,4-difluorobenzene
CID 61397187
4-fluoro-2-nonylsulfanylaniline
CID 79147730
4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline
CID 63517770

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)sulfanylbutan-1-amine?
The IUPAC name of 4-(2,5-difluorophenyl)sulfanylbutan-1-amine (CID 43530759) is 4-(2,5-difluorophenyl)sulfanylbutan-1-amine.
What is the SMILES notation for 4-(2,5-difluorophenyl)sulfanylbutan-1-amine?
The canonical SMILES for 4-(2,5-difluorophenyl)sulfanylbutan-1-amine is NCCCCSc1cc(F)ccc1F.
What is the InChIKey of 4-(2,5-difluorophenyl)sulfanylbutan-1-amine?
The InChIKey is INFUIALPPSHDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NS/c11-8-3-4-9(12)10(7-8)14-6-2-1-5-13/h3-4,7H,1-2,5-6,13H2.
What are the key properties of 4-(2,5-difluorophenyl)sulfanylbutan-1-amine?
4-(2,5-difluorophenyl)sulfanylbutan-1-amine has a molecular weight of 217.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 43530759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).