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

C16H12BrFN2 — CID 83065987

IUPAC1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCc2c(F)cccc21
InChIInChI=1S/C16H12BrFN2/c17-11-4-6-12(7-5-11)20-16(10-19)9-8-13-14(16)2-1-3-15(13)18/h1-7,20H,8-9H2
InChIKeyGDQYXPKZZXTXNI-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.37
Rot. Bonds2

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

1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile (PubChem CID 83065987) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile
PubChem CID83065987
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC Name1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCc2c(F)cccc21
InChIInChI=1S/C16H12BrFN2/c17-11-4-6-12(7-5-11)20-16(10-19)9-8-13-14(16)2-1-3-15(13)18/h1-7,20H,8-9H2
InChIKeyGDQYXPKZZXTXNI-UHFFFAOYSA-N
XLogP4.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile
CID 83066160
1-(cyclopropylamino)-4-fluoro-2,3-dihydroindene-1-carbonitrile
CID 83065299
1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carboxamide
CID 83065985
1-(cyclohexylamino)-4-fluoro-2,3-dihydroindene-1-carbonitrile
CID 83066660
1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
CID 54887114
1-anilino-2,3-dihydroindene-1-carbonitrile
CID 12740114
4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
CID 62841455
1-(4-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)cycloheptane-1-carbonitrile
CID 83069284
2-(4-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetonitrile
CID 83069835
4-(4-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)oxane-4-carbonitrile
CID 83069363
1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile
CID 80706082
4-(4-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982820

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile (CID 83065987) is 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile is N#CC1(Nc2ccc(Br)cc2)CCc2c(F)cccc21.
What is the InChIKey of 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile?
The InChIKey is GDQYXPKZZXTXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c17-11-4-6-12(7-5-11)20-16(10-19)9-8-13-14(16)2-1-3-15(13)18/h1-7,20H,8-9H2.
What are the key properties of 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile?
1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile has a molecular weight of 331.19 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-4-fluoro-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 83065987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).