5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile

C14H7BrFN3 — CID 114890634

IUPAC5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
SMILESN#Cc1cc(Nc2ccc(Br)cc2C#N)ccc1F
InChIInChI=1S/C14H7BrFN3/c15-11-1-4-14(10(5-11)8-18)19-12-2-3-13(16)9(6-12)7-17/h1-6,19H
InChIKeyRAWXAQJLKYNJDC-UHFFFAOYSA-N
MW316.13 g/mol
LogP4.08
Rot. Bonds2

About 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile

5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile (PubChem CID 114890634) has the molecular formula C14H7BrFN3 and a molecular weight of 316.13 g/mol. Its IUPAC name is 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
PubChem CID114890634
Molecular FormulaC14H7BrFN3
Molecular Weight316.13 g/mol
Exact Mass314.98
IUPAC Name5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
SMILESN#Cc1cc(Nc2ccc(Br)cc2C#N)ccc1F
InChIInChI=1S/C14H7BrFN3/c15-11-1-4-14(10(5-11)8-18)19-12-2-3-13(16)9(6-12)7-17/h1-6,19H
InChIKeyRAWXAQJLKYNJDC-UHFFFAOYSA-N
XLogP4.08
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
CID 62318209
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
CID 113295531
5-[(5-bromo-2-pyridinyl)amino]-2-fluorobenzonitrile
CID 55057972
2-(3,4-difluoroanilino)-5-fluorobenzonitrile
CID 63668514
5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
CID 114890796
5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile
CID 114890441

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile?
The IUPAC name of 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile (CID 114890634) is 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile is N#Cc1cc(Nc2ccc(Br)cc2C#N)ccc1F.
What is the InChIKey of 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile?
The InChIKey is RAWXAQJLKYNJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFN3/c15-11-1-4-14(10(5-11)8-18)19-12-2-3-13(16)9(6-12)7-17/h1-6,19H.
What are the key properties of 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile?
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile has a molecular weight of 316.13 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 114890634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).