3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile

C14H9BrF2N2 — CID 107636086

IUPAC3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CNc2cc(F)ccc2Br)c1
InChIInChI=1S/C14H9BrF2N2/c15-13-2-1-11(16)6-14(13)19-8-10-3-9(7-18)4-12(17)5-10/h1-6,19H,8H2
InChIKeyNMTTZIHMTKBSEC-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.21
Rot. Bonds3

About 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile

3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile (PubChem CID 107636086) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
PubChem CID107636086
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CNc2cc(F)ccc2Br)c1
InChIInChI=1S/C14H9BrF2N2/c15-13-2-1-11(16)6-14(13)19-8-10-3-9(7-18)4-12(17)5-10/h1-6,19H,8H2
InChIKeyNMTTZIHMTKBSEC-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

3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile
CID 104723462
2-bromo-5-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 107633013
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789450
2-bromo-N-[[4-(difluoromethyl)phenyl]methyl]-5-fluoroaniline
CID 107632927
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
CID 115406565
2-bromo-N-[(3,5-difluorophenyl)methyl]-5-methoxyaniline
CID 105403175
4-[(2-amino-5-fluoroanilino)methyl]benzonitrile
CID 62377489
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807
2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
CID 107904052
2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 107633333

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile (CID 107636086) is 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(CNc2cc(F)ccc2Br)c1.
What is the InChIKey of 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile?
The InChIKey is NMTTZIHMTKBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c15-13-2-1-11(16)6-14(13)19-8-10-3-9(7-18)4-12(17)5-10/h1-6,19H,8H2.
What are the key properties of 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile?
3-[(2-bromo-5-fluoroanilino)methyl]-5-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 3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 107636086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).