4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine

C16H16FN3 — CID 115124113

IUPAC4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
SMILESCc1[nH]c2ccccc2c1N(C)c1cc(F)ccc1N
InChIInChI=1S/C16H16FN3/c1-10-16(12-5-3-4-6-14(12)19-10)20(2)15-9-11(17)7-8-13(15)18/h3-9,19H,18H2,1-2H3
InChIKeyXNQZGHWIGKWNQP-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.97
Rot. Bonds2

About 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine

4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine (PubChem CID 115124113) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
PubChem CID115124113
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
SMILESCc1[nH]c2ccccc2c1N(C)c1cc(F)ccc1N
InChIInChI=1S/C16H16FN3/c1-10-16(12-5-3-4-6-14(12)19-10)20(2)15-9-11(17)7-8-13(15)18/h3-9,19H,18H2,1-2H3
InChIKeyXNQZGHWIGKWNQP-UHFFFAOYSA-N
XLogP3.97
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine (CID 115124113) is 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine is Cc1[nH]c2ccccc2c1N(C)c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine?
The InChIKey is XNQZGHWIGKWNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-10-16(12-5-3-4-6-14(12)19-10)20(2)15-9-11(17)7-8-13(15)18/h3-9,19H,18H2,1-2H3.
What are the key properties of 4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine?
4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine has a molecular weight of 269.32 g/mol, XLogP of 3.97, 2 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-methyl-1H-indol-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 115124113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).