2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile

C14H10BrFN2 — CID 28574701

IUPAC2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNc1ccc(Br)cc1F
InChIInChI=1S/C14H10BrFN2/c15-12-5-6-14(13(16)7-12)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,9H2
InChIKeyUTFSKYKSJSDNPG-UHFFFAOYSA-N
MW305.15 g/mol
LogP4.07
Rot. Bonds3

About 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile

2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile (PubChem CID 28574701) has the molecular formula C14H10BrFN2 and a molecular weight of 305.15 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile
PubChem CID28574701
Molecular FormulaC14H10BrFN2
Molecular Weight305.15 g/mol
Exact Mass304.00
IUPAC Name2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNc1ccc(Br)cc1F
InChIInChI=1S/C14H10BrFN2/c15-12-5-6-14(13(16)7-12)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,9H2
InChIKeyUTFSKYKSJSDNPG-UHFFFAOYSA-N
XLogP4.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile?
The IUPAC name of 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile (CID 28574701) is 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile is N#Cc1ccccc1CNc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile?
The InChIKey is UTFSKYKSJSDNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2/c15-12-5-6-14(13(16)7-12)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,9H2.
What are the key properties of 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile?
2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile has a molecular weight of 305.15 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluoroanilino)methyl]benzonitrile is sourced from PubChem (CID 28574701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).