2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile

C17H16BrFN2 — CID 107533023

IUPAC2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
SMILESCCc1cccc(CC)c1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C17H16BrFN2/c1-3-11-6-5-7-12(4-2)17(11)21-14-9-8-13(10-20)15(18)16(14)19/h5-9,21H,3-4H2,1-2H3
InChIKeyHULNFEQCMDZKEE-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.33
Rot. Bonds4

About 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile

2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile (PubChem CID 107533023) has the molecular formula C17H16BrFN2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
PubChem CID107533023
Molecular FormulaC17H16BrFN2
Molecular Weight347.23 g/mol
Exact Mass346.05
IUPAC Name2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
SMILESCCc1cccc(CC)c1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C17H16BrFN2/c1-3-11-6-5-7-12(4-2)17(11)21-14-9-8-13(10-20)15(18)16(14)19/h5-9,21H,3-4H2,1-2H3
InChIKeyHULNFEQCMDZKEE-UHFFFAOYSA-N
XLogP5.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethyl-6-methylanilino)-2,3-difluorobenzonitrile
CID 107933149
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
2-bromo-4-(2-bromo-6-fluoroanilino)-3-fluorobenzonitrile
CID 107600391
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile
CID 107533222
2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 107533146
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 107533809
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile (CID 107533023) is 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile is CCc1cccc(CC)c1Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile?
The InChIKey is HULNFEQCMDZKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2/c1-3-11-6-5-7-12(4-2)17(11)21-14-9-8-13(10-20)15(18)16(14)19/h5-9,21H,3-4H2,1-2H3.
What are the key properties of 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile?
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile has a molecular weight of 347.23 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 107533023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).