3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine

C11H11FN2S — CID 60788587

IUPAC3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
SMILESNc1c(F)cccc1NCc1cccs1
InChIInChI=1S/C11H11FN2S/c12-9-4-1-5-10(11(9)13)14-7-8-3-2-6-15-8/h1-6,14H,7,13H2
InChIKeyHGNLHVREJPEZJI-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.08
Rot. Bonds3

About 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine

3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine (PubChem CID 60788587) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
PubChem CID60788587
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
SMILESNc1c(F)cccc1NCc1cccs1
InChIInChI=1S/C11H11FN2S/c12-9-4-1-5-10(11(9)13)14-7-8-3-2-6-15-8/h1-6,14H,7,13H2
InChIKeyHGNLHVREJPEZJI-UHFFFAOYSA-N
XLogP3.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.08
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

2,6-difluoro-N-(thiophen-2-ylmethyl)aniline
CID 39246443
3-fluoro-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 115125723
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
5-bromo-2,4-difluoro-N-(thiophen-2-ylmethyl)aniline
CID 102852659
2-chloro-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 43173657
2-(thiophen-2-ylmethylamino)benzamide
CID 83291253
3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393336
1-N-(2,2-dimethylpropyl)-3-fluorobenzene-1,2-diamine
CID 61167849
3-fluoro-1-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 63242054
5-chloro-2-methylsulfanyl-N-(thiophen-2-ylmethyl)aniline
CID 115744120
2-bromo-5-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 107633039
N-(thiophen-2-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
CID 43676671

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine (CID 60788587) is 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine is Nc1c(F)cccc1NCc1cccs1.
What is the InChIKey of 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is HGNLHVREJPEZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c12-9-4-1-5-10(11(9)13)14-7-8-3-2-6-15-8/h1-6,14H,7,13H2.
What are the key properties of 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?
3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 222.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 60788587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).