4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile

C14H9BrF2N2 — CID 107934305

IUPAC4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile
SMILESCc1c(Br)cccc1Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C14H9BrF2N2/c1-8-10(15)3-2-4-11(8)19-12-6-5-9(7-18)13(16)14(12)17/h2-6,19H,1H3
InChIKeyHFQORZGVBMVYSR-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.65
Rot. Bonds2

About 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile

4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile (PubChem CID 107934305) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile
PubChem CID107934305
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile
SMILESCc1c(Br)cccc1Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C14H9BrF2N2/c1-8-10(15)3-2-4-11(8)19-12-6-5-9(7-18)13(16)14(12)17/h2-6,19H,1H3
InChIKeyHFQORZGVBMVYSR-UHFFFAOYSA-N
XLogP4.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
4-(4-bromoanilino)-2,3-difluorobenzonitrile
CID 107933239
4-(2,6-difluoroanilino)-2,3-difluorobenzonitrile
CID 107933320
2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile
CID 107635100
2-bromo-4-(2-bromo-6-fluoroanilino)-3-fluorobenzonitrile
CID 107600391
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 107533809
4-(2-ethyl-6-methylanilino)-2,3-difluorobenzonitrile
CID 107933149
2,3-difluoro-4-(4-propan-2-ylanilino)benzonitrile
CID 107933203
4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
CID 107933980
2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile
CID 107933319
4-(3-bromo-2-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107635030
5-fluoro-2-(3-fluoro-2-methylanilino)benzonitrile
CID 63667348

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile (CID 107934305) is 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile is Cc1c(Br)cccc1Nc1ccc(C#N)c(F)c1F.
What is the InChIKey of 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile?
The InChIKey is HFQORZGVBMVYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c1-8-10(15)3-2-4-11(8)19-12-6-5-9(7-18)13(16)14(12)17/h2-6,19H,1H3.
What are the key properties of 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile?
4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile is sourced from PubChem (CID 107934305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).