N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine

C13H17F2NS — CID 62577626

IUPACN-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine
SMILESFc1ccc(F)c(SCCCCNC2CC2)c1
InChIInChI=1S/C13H17F2NS/c14-10-3-6-12(15)13(9-10)17-8-2-1-7-16-11-4-5-11/h3,6,9,11,16H,1-2,4-5,7-8H2
InChIKeyIZZNJJGEAIGBCD-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.59
Rot. Bonds7

About N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine

N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine (PubChem CID 62577626) has the molecular formula C13H17F2NS and a molecular weight of 257.35 g/mol. Its IUPAC name is N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine
PubChem CID62577626
Molecular FormulaC13H17F2NS
Molecular Weight257.35 g/mol
Exact Mass257.10
IUPAC NameN-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine
SMILESFc1ccc(F)c(SCCCCNC2CC2)c1
InChIInChI=1S/C13H17F2NS/c14-10-3-6-12(15)13(9-10)17-8-2-1-7-16-11-4-5-11/h3,6,9,11,16H,1-2,4-5,7-8H2
InChIKeyIZZNJJGEAIGBCD-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.59
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

4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
N-[6-(2,5-difluorophenyl)hexyl]cyclopropanamine
CID 65308387
5-(2,5-difluorophenyl)sulfanylpentan-1-ol
CID 62226939
5-(2,5-difluorophenyl)sulfanylpentanenitrile
CID 60665590
3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol
CID 66126421
5-(2,5-difluorophenyl)sulfanylpentanehydrazide
CID 55215054
4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline
CID 63517770
N-[3-(2-chlorophenyl)sulfanylpropyl]cyclopropanamine
CID 61385919
N-[3-(2,5-difluorophenoxy)propyl]cyclohexanamine
CID 63273078
N-[4-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)butyl]cyclopropanamine
CID 66360716
1-cyclopentyl-2-(2,5-difluorophenyl)sulfanylethanamine
CID 104755477
N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline
CID 62577432

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine?
The IUPAC name of N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine (CID 62577626) is N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine.
What is the SMILES notation for N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine?
The canonical SMILES for N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine is Fc1ccc(F)c(SCCCCNC2CC2)c1.
What is the InChIKey of N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine?
The InChIKey is IZZNJJGEAIGBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NS/c14-10-3-6-12(15)13(9-10)17-8-2-1-7-16-11-4-5-11/h3,6,9,11,16H,1-2,4-5,7-8H2.
What are the key properties of N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine?
N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine has a molecular weight of 257.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine is sourced from PubChem (CID 62577626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).