4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine

C10H14ClFN2S — CID 103553859

IUPAC4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine
SMILESCCC(C)Sc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C10H14ClFN2S/c1-3-5(2)15-10-7(14)4-6(13)8(11)9(10)12/h4-5H,3,13-14H2,1-2H3
InChIKeyLFEOXVDVUIPTSA-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.53
Rot. Bonds3

About 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine

4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine (PubChem CID 103553859) has the molecular formula C10H14ClFN2S and a molecular weight of 248.75 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine
PubChem CID103553859
Molecular FormulaC10H14ClFN2S
Molecular Weight248.75 g/mol
Exact Mass248.06
IUPAC Name4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine
SMILESCCC(C)Sc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C10H14ClFN2S/c1-3-5(2)15-10-7(14)4-6(13)8(11)9(10)12/h4-5H,3,13-14H2,1-2H3
InChIKeyLFEOXVDVUIPTSA-UHFFFAOYSA-N
XLogP3.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine
CID 103553880
4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
CID 107747951
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792
5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline
CID 66109593
5-chloro-6-fluoro-1-N-(2-methylsulfanylpropyl)benzene-1,2,4-triamine
CID 103553460
2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233299
5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 103552904
5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641
4-chloro-5-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzene-1,3-diamine
CID 103553856
4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine
CID 103553867
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097
1-butan-2-ylsulfanyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)benzene
CID 135277885

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine?
The IUPAC name of 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine (CID 103553859) is 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine is CCC(C)Sc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine?
The InChIKey is LFEOXVDVUIPTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN2S/c1-3-5(2)15-10-7(14)4-6(13)8(11)9(10)12/h4-5H,3,13-14H2,1-2H3.
What are the key properties of 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine?
4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine has a molecular weight of 248.75 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 103553859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).