4-(2-aminopropylsulfanyl)-2-fluoroaniline

C9H13FN2S — CID 102689536

IUPAC4-(2-aminopropylsulfanyl)-2-fluoroaniline
SMILESCC(N)CSc1ccc(N)c(F)c1
InChIInChI=1S/C9H13FN2S/c1-6(11)5-13-7-2-3-9(12)8(10)4-7/h2-4,6H,5,11-12H2,1H3
InChIKeyPEDIKUGGCUZDMB-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.85
Rot. Bonds3

About 4-(2-aminopropylsulfanyl)-2-fluoroaniline

4-(2-aminopropylsulfanyl)-2-fluoroaniline (PubChem CID 102689536) has the molecular formula C9H13FN2S and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-(2-aminopropylsulfanyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(2-aminopropylsulfanyl)-2-fluoroaniline
PubChem CID102689536
Molecular FormulaC9H13FN2S
Molecular Weight200.28 g/mol
Exact Mass200.08
IUPAC Name4-(2-aminopropylsulfanyl)-2-fluoroaniline
SMILESCC(N)CSc1ccc(N)c(F)c1
InChIInChI=1S/C9H13FN2S/c1-6(11)5-13-7-2-3-9(12)8(10)4-7/h2-4,6H,5,11-12H2,1H3
InChIKeyPEDIKUGGCUZDMB-UHFFFAOYSA-N
XLogP1.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.85
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

2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
(2R)-1-(3-fluorophenyl)sulfanylpropan-2-amine
CID 104889284
methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
CID 81091420
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
CID 79140918
2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79141488
2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79141898
2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79140937
2-fluoro-4-(1-methoxypropan-2-ylsulfanyl)aniline
CID 79141008
(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418
2-fluoro-4-(methyldisulfanyl)aniline
CID 18377625

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropylsulfanyl)-2-fluoroaniline?
The IUPAC name of 4-(2-aminopropylsulfanyl)-2-fluoroaniline (CID 102689536) is 4-(2-aminopropylsulfanyl)-2-fluoroaniline.
What is the SMILES notation for 4-(2-aminopropylsulfanyl)-2-fluoroaniline?
The canonical SMILES for 4-(2-aminopropylsulfanyl)-2-fluoroaniline is CC(N)CSc1ccc(N)c(F)c1.
What is the InChIKey of 4-(2-aminopropylsulfanyl)-2-fluoroaniline?
The InChIKey is PEDIKUGGCUZDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2S/c1-6(11)5-13-7-2-3-9(12)8(10)4-7/h2-4,6H,5,11-12H2,1H3.
What are the key properties of 4-(2-aminopropylsulfanyl)-2-fluoroaniline?
4-(2-aminopropylsulfanyl)-2-fluoroaniline has a molecular weight of 200.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropylsulfanyl)-2-fluoroaniline is sourced from PubChem (CID 102689536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).