4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile

C17H15FN2 — CID 83066160

IUPAC4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile
SMILESCc1cccc(NC2(C#N)CCc3c(F)cccc32)c1
InChIInChI=1S/C17H15FN2/c1-12-4-2-5-13(10-12)20-17(11-19)9-8-14-15(17)6-3-7-16(14)18/h2-7,10,20H,8-9H2,1H3
InChIKeyDITGRTLPKXONEC-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.91
Rot. Bonds2

About 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile

4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile (PubChem CID 83066160) has the molecular formula C17H15FN2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile
PubChem CID83066160
Molecular FormulaC17H15FN2
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile
SMILESCc1cccc(NC2(C#N)CCc3c(F)cccc32)c1
InChIInChI=1S/C17H15FN2/c1-12-4-2-5-13(10-12)20-17(11-19)9-8-14-15(17)6-3-7-16(14)18/h2-7,10,20H,8-9H2,1H3
InChIKeyDITGRTLPKXONEC-UHFFFAOYSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile (CID 83066160) is 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile is Cc1cccc(NC2(C#N)CCc3c(F)cccc32)c1.
What is the InChIKey of 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile?
The InChIKey is DITGRTLPKXONEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2/c1-12-4-2-5-13(10-12)20-17(11-19)9-8-14-15(17)6-3-7-16(14)18/h2-7,10,20H,8-9H2,1H3.
What are the key properties of 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile?
4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile has a molecular weight of 266.32 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 83066160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).