2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile

C14H9BrClFN2 — CID 107533030

IUPAC2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
SMILESCc1c(Cl)cccc1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H9BrClFN2/c1-8-10(16)3-2-4-11(8)19-12-6-5-9(7-18)13(15)14(12)17/h2-6,19H,1H3
InChIKeySBBUXVYSJKZHDT-UHFFFAOYSA-N
MW339.60 g/mol
LogP5.17
Rot. Bonds2

About 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile

2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile (PubChem CID 107533030) has the molecular formula C14H9BrClFN2 and a molecular weight of 339.60 g/mol. Its IUPAC name is 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
PubChem CID107533030
Molecular FormulaC14H9BrClFN2
Molecular Weight339.60 g/mol
Exact Mass337.96
IUPAC Name2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
SMILESCc1c(Cl)cccc1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H9BrClFN2/c1-8-10(16)3-2-4-11(8)19-12-6-5-9(7-18)13(15)14(12)17/h2-6,19H,1H3
InChIKeySBBUXVYSJKZHDT-UHFFFAOYSA-N
XLogP5.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile
CID 107934305
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 107533809
5-chloro-2-(3-chloro-2-methylanilino)benzonitrile
CID 63516498
4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
CID 114901396
4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 43657055
2-(3-chloro-2-fluoroanilino)-4-methylbenzonitrile
CID 63510091
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
CID 107635251
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023
2-bromo-4-(2-bromo-6-fluoroanilino)-3-fluorobenzonitrile
CID 107600391
2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 107533146
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile (CID 107533030) is 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile is Cc1c(Cl)cccc1Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile?
The InChIKey is SBBUXVYSJKZHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2/c1-8-10(16)3-2-4-11(8)19-12-6-5-9(7-18)13(15)14(12)17/h2-6,19H,1H3.
What are the key properties of 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile?
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile has a molecular weight of 339.60 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 107533030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).