4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine

C11H16ClFN2S — CID 107747792

IUPAC4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
SMILESCCCCCSc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C11H16ClFN2S/c1-2-3-4-5-16-11-8(15)6-7(14)9(12)10(11)13/h6H,2-5,14-15H2,1H3
InChIKeyGOLBSBDDCXXXCH-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.93
Rot. Bonds5

About 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine

4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine (PubChem CID 107747792) has the molecular formula C11H16ClFN2S and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
PubChem CID107747792
Molecular FormulaC11H16ClFN2S
Molecular Weight262.78 g/mol
Exact Mass262.07
IUPAC Name4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
SMILESCCCCCSc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C11H16ClFN2S/c1-2-3-4-5-16-11-8(15)6-7(14)9(12)10(11)13/h6H,2-5,14-15H2,1H3
InChIKeyGOLBSBDDCXXXCH-UHFFFAOYSA-N
XLogP3.93
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-fluoro-6-pentoxybenzene-1,3-diamine
CID 103553723
2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233299
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
2-chloro-5-methyl-4-pentylsulfanylaniline
CID 107747754
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
CID 107747951
2-chloro-4-pentylsulfanylaniline
CID 79149939
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103
5-chloro-2-nonylsulfanylaniline
CID 43129563
4-fluoro-2-nonylsulfanylaniline
CID 79147730
4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine
CID 106494052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine?
The IUPAC name of 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine (CID 107747792) is 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine is CCCCCSc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine?
The InChIKey is GOLBSBDDCXXXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2S/c1-2-3-4-5-16-11-8(15)6-7(14)9(12)10(11)13/h6H,2-5,14-15H2,1H3.
What are the key properties of 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine?
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine has a molecular weight of 262.78 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 107747792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).