3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine

C9H13FN2S — CID 164657667

IUPAC3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine
SMILESCC(C)Sc1ccc(N)c(N)c1F
InChIInChI=1S/C9H13FN2S/c1-5(2)13-7-4-3-6(11)9(12)8(7)10/h3-5H,11-12H2,1-2H3
InChIKeyWAPCOZKREHVGEL-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.49
Rot. Bonds2

About 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine

3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine (PubChem CID 164657667) has the molecular formula C9H13FN2S and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine
PubChem CID164657667
Molecular FormulaC9H13FN2S
Molecular Weight200.28 g/mol
Exact Mass200.08
IUPAC Name3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine
SMILESCC(C)Sc1ccc(N)c(N)c1F
InChIInChI=1S/C9H13FN2S/c1-5(2)13-7-4-3-6(11)9(12)8(7)10/h3-5H,11-12H2,1-2H3
InChIKeyWAPCOZKREHVGEL-UHFFFAOYSA-N
XLogP2.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine?
The IUPAC name of 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine (CID 164657667) is 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine?
The canonical SMILES for 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine is CC(C)Sc1ccc(N)c(N)c1F.
What is the InChIKey of 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine?
The InChIKey is WAPCOZKREHVGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2S/c1-5(2)13-7-4-3-6(11)9(12)8(7)10/h3-5H,11-12H2,1-2H3.
What are the key properties of 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine?
3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine has a molecular weight of 200.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-propan-2-ylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 164657667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).