4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine

C13H16FN3 — CID 115124214

IUPAC4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
SMILESCN(CCc1ccc[nH]1)c1cc(F)ccc1N
InChIInChI=1S/C13H16FN3/c1-17(8-6-11-3-2-7-16-11)13-9-10(14)4-5-12(13)15/h2-5,7,9,16H,6,8,15H2,1H3
InChIKeyRLSRHTZABRAQEB-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.41
Rot. Bonds4

About 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine

4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 115124214) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
PubChem CID115124214
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
SMILESCN(CCc1ccc[nH]1)c1cc(F)ccc1N
InChIInChI=1S/C13H16FN3/c1-17(8-6-11-3-2-7-16-11)13-9-10(14)4-5-12(13)15/h2-5,7,9,16H,6,8,15H2,1H3
InChIKeyRLSRHTZABRAQEB-UHFFFAOYSA-N
XLogP2.41
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methylbenzene-1,2-diamine
CID 63693587
4-fluoro-2-N-methyl-2-N-[2-(3-methylphenyl)ethyl]benzene-1,2-diamine
CID 115124219
4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
CID 115124196
2-(2-amino-5-fluoro-N-methylanilino)ethyl-methylcarbamic acid
CID 135325242
4-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 81058264
4-fluoro-2-N-methyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 62378502
4-fluoro-2-N-methyl-2-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 63206874
2-N,3-dimethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]pyridine-2,5-diamine
CID 115148047
1-N-methyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]propane-1,2-diamine
CID 115196941
1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine
CID 117041478
2,2,2-trifluoro-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]ethanamine
CID 115258110
2-N,2-N-diethyl-4-fluorobenzene-1,2-diamine
CID 62376405

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine (CID 115124214) is 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine is CN(CCc1ccc[nH]1)c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is RLSRHTZABRAQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-17(8-6-11-3-2-7-16-11)13-9-10(14)4-5-12(13)15/h2-5,7,9,16H,6,8,15H2,1H3.
What are the key properties of 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine?
4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 233.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115124214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).