2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile

C14H9BrF2N2 — CID 103761123

IUPAC2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNc1cc(F)ccc1Br
InChIInChI=1S/C14H9BrF2N2/c15-13-4-3-12(17)6-14(13)19-8-10-5-11(16)2-1-9(10)7-18/h1-6,19H,8H2
InChIKeyMQPRLCFYYPLJPL-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.21
Rot. Bonds3

About 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile

2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile (PubChem CID 103761123) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
PubChem CID103761123
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNc1cc(F)ccc1Br
InChIInChI=1S/C14H9BrF2N2/c15-13-4-3-12(17)6-14(13)19-8-10-5-11(16)2-1-9(10)7-18/h1-6,19H,8H2
InChIKeyMQPRLCFYYPLJPL-UHFFFAOYSA-N
XLogP4.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
CID 107904052
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
CID 107636086
2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
CID 107904996
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107904696
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114384
2-bromo-N-[(2-chlorophenyl)methyl]-5-fluoroaniline
CID 107633361

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile (CID 103761123) is 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CNc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is MQPRLCFYYPLJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c15-13-4-3-12(17)6-14(13)19-8-10-5-11(16)2-1-9(10)7-18/h1-6,19H,8H2.
What are the key properties of 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile?
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103761123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).