3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile

C14H9BrF2N2 — CID 107114384

IUPAC3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNc2ccc(F)cc2Br)c1F
InChIInChI=1S/C14H9BrF2N2/c15-12-6-11(16)4-5-13(12)19-8-10-3-1-2-9(7-18)14(10)17/h1-6,19H,8H2
InChIKeyVASMQIZEKOJXED-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.21
Rot. Bonds3

About 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile

3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107114384) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
PubChem CID107114384
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNc2ccc(F)cc2Br)c1F
InChIInChI=1S/C14H9BrF2N2/c15-12-6-11(16)4-5-13(12)19-8-10-3-1-2-9(7-18)14(10)17/h1-6,19H,8H2
InChIKeyVASMQIZEKOJXED-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-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile
CID 107114487
3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 103913692
3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
CID 107114345
2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467448
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
CID 107904052

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile (CID 107114384) is 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNc2ccc(F)cc2Br)c1F.
What is the InChIKey of 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is VASMQIZEKOJXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c15-12-6-11(16)4-5-13(12)19-8-10-3-1-2-9(7-18)14(10)17/h1-6,19H,8H2.
What are the key properties of 3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile?
3-[(2-bromo-4-fluoroanilino)methyl]-2-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-4-fluoroanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).