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

C12H14FN3 — CID 115124196

IUPAC4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
SMILESNc1ccc(F)cc1NCCc1ccc[nH]1
InChIInChI=1S/C12H14FN3/c13-9-3-4-11(14)12(8-9)16-7-5-10-2-1-6-15-10/h1-4,6,8,15-16H,5,7,14H2
InChIKeyJNQGLIHIGZYFDZ-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.39
Rot. Bonds4

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

4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 115124196) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
PubChem CID115124196
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
SMILESNc1ccc(F)cc1NCCc1ccc[nH]1
InChIInChI=1S/C12H14FN3/c13-9-3-4-11(14)12(8-9)16-7-5-10-2-1-6-15-10/h1-4,6,8,15-16H,5,7,14H2
InChIKeyJNQGLIHIGZYFDZ-UHFFFAOYSA-N
XLogP2.39
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(2,4-difluorophenyl)ethyl]-4-fluorobenzene-1,2-diamine
CID 115124195
4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
CID 115124214
4-(2-amino-5-fluoroanilino)butan-1-ol
CID 58656023
2-N-(2-azidoethyl)-4-fluorobenzene-1,2-diamine
CID 166885958
4-(2-amino-5-fluoroanilino)butan-2-ol
CID 64927265
4-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 58355547
4-fluoro-2-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 62377830
4-fluoro-2-N-(1H-indol-3-ylmethyl)benzene-1,2-diamine
CID 115124152
N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
CID 115215062
2-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluorobenzene-1,2-diamine
CID 62974996
N-[3-(2-amino-5-fluoroanilino)propyl]methanesulfonamide
CID 106333751
6-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]pyrimidin-4-amine
CID 75483789

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine (CID 115124196) is 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine is Nc1ccc(F)cc1NCCc1ccc[nH]1.
What is the InChIKey of 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is JNQGLIHIGZYFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c13-9-3-4-11(14)12(8-9)16-7-5-10-2-1-6-15-10/h1-4,6,8,15-16H,5,7,14H2.
What are the key properties of 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine?
4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 219.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115124196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).