4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine

C11H14ClFN2OS — CID 106494052

IUPAC4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine
SMILESNc1cc(N)c(SCC2CCCO2)c(F)c1Cl
InChIInChI=1S/C11H14ClFN2OS/c12-9-7(14)4-8(15)11(10(9)13)17-5-6-2-1-3-16-6/h4,6H,1-3,5,14-15H2
InChIKeyNYVUCGUGBLLHGG-UHFFFAOYSA-N
MW276.76 g/mol
LogP2.91
Rot. Bonds3

About 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine

4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine (PubChem CID 106494052) has the molecular formula C11H14ClFN2OS and a molecular weight of 276.76 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine
PubChem CID106494052
Molecular FormulaC11H14ClFN2OS
Molecular Weight276.76 g/mol
Exact Mass276.05
IUPAC Name4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine
SMILESNc1cc(N)c(SCC2CCCO2)c(F)c1Cl
InChIInChI=1S/C11H14ClFN2OS/c12-9-7(14)4-8(15)11(10(9)13)17-5-6-2-1-3-16-6/h4,6H,1-3,5,14-15H2
InChIKeyNYVUCGUGBLLHGG-UHFFFAOYSA-N
XLogP2.91
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 107198873
5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline
CID 107260230
3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
CID 106493960
5-chloro-3-fluoro-2-(oxolan-2-ylmethylsulfanyl)pyridine
CID 106495322
[4-methyl-2-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494989
4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline
CID 106493994
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
6-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-amine
CID 106497698
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229
2-chloro-5-fluoro-4-(oxolan-2-ylmethylsulfanyl)pyrimidine
CID 106494885
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine (CID 106494052) is 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine is Nc1cc(N)c(SCC2CCCO2)c(F)c1Cl.
What is the InChIKey of 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine?
The InChIKey is NYVUCGUGBLLHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2OS/c12-9-7(14)4-8(15)11(10(9)13)17-5-6-2-1-3-16-6/h4,6H,1-3,5,14-15H2.
What are the key properties of 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine?
4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine has a molecular weight of 276.76 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 106494052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).