1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine

C13H15FN2S — CID 65246274

IUPAC1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine
SMILESCc1cc(CNc2ccc(N)cc2F)sc1C
InChIInChI=1S/C13H15FN2S/c1-8-5-11(17-9(8)2)7-16-13-4-3-10(15)6-12(13)14/h3-6,16H,7,15H2,1-2H3
InChIKeyXDCJCGMKVRVYHA-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.70
Rot. Bonds3

About 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine

1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine (PubChem CID 65246274) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine
PubChem CID65246274
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine
SMILESCc1cc(CNc2ccc(N)cc2F)sc1C
InChIInChI=1S/C13H15FN2S/c1-8-5-11(17-9(8)2)7-16-13-4-3-10(15)6-12(13)14/h3-6,16H,7,15H2,1-2H3
InChIKeyXDCJCGMKVRVYHA-UHFFFAOYSA-N
XLogP3.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.70
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 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine?
The IUPAC name of 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine (CID 65246274) is 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine is Cc1cc(CNc2ccc(N)cc2F)sc1C.
What is the InChIKey of 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine?
The InChIKey is XDCJCGMKVRVYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-8-5-11(17-9(8)2)7-16-13-4-3-10(15)6-12(13)14/h3-6,16H,7,15H2,1-2H3.
What are the key properties of 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine?
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine has a molecular weight of 250.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine is sourced from PubChem (CID 65246274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).