4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine

C12H16ClFN2S — CID 80595124

IUPAC4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NCC1CCCCS1
InChIInChI=1S/C12H16ClFN2S/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-17-8/h5-6,8,16H,1-4,7,15H2
InChIKeyGEPJYYRVCXWGRG-UHFFFAOYSA-N
MW274.79 g/mol
LogP3.76
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine (PubChem CID 80595124) has the molecular formula C12H16ClFN2S and a molecular weight of 274.79 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
PubChem CID80595124
Molecular FormulaC12H16ClFN2S
Molecular Weight274.79 g/mol
Exact Mass274.07
IUPAC Name4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NCC1CCCCS1
InChIInChI=1S/C12H16ClFN2S/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-17-8/h5-6,8,16H,1-4,7,15H2
InChIKeyGEPJYYRVCXWGRG-UHFFFAOYSA-N
XLogP3.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 53.76
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-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595006
2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 106890621
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595363
4-chloro-1-N-cyclopentyl-5-fluorobenzene-1,2-diamine
CID 66077964
2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 80594855
3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
CID 80596361
2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline
CID 80612576
4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
CID 80613225
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80852498
2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide
CID 80601293

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine (CID 80595124) is 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine is Nc1cc(Cl)c(F)cc1NCC1CCCCS1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is GEPJYYRVCXWGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2S/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-17-8/h5-6,8,16H,1-4,7,15H2.
What are the key properties of 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 274.79 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 80595124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).