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

C14H10BrFN2 — CID 28939045

IUPAC3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H10BrFN2/c15-13-7-12(16)4-5-14(13)18-9-11-3-1-2-10(6-11)8-17/h1-7,18H,9H2
InChIKeyPQDLEKKLCWOSSW-UHFFFAOYSA-N
MW305.15 g/mol
LogP4.07
Rot. Bonds3

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

3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile (PubChem CID 28939045) has the molecular formula C14H10BrFN2 and a molecular weight of 305.15 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile
PubChem CID28939045
Molecular FormulaC14H10BrFN2
Molecular Weight305.15 g/mol
Exact Mass304.00
IUPAC Name3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H10BrFN2/c15-13-7-12(16)4-5-14(13)18-9-11-3-1-2-10(6-11)8-17/h1-7,18H,9H2
InChIKeyPQDLEKKLCWOSSW-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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Related Compounds

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CID 28446684
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CID 139240305
CID 139240305
CID 11615526
CID 11615526
CID 12167713
CID 12167713
CID 43399492
CID 43399492
CID 4458488
CID 4458488
CID 10084034
CID 10084034
CID 12452126
CID 12452126
CID 28475821
CID 28475821

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile?
The IUPAC name of 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile (CID 28939045) is 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile is N#Cc1cccc(CNc2ccc(F)cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile?
The InChIKey is PQDLEKKLCWOSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2/c15-13-7-12(16)4-5-14(13)18-9-11-3-1-2-10(6-11)8-17/h1-7,18H,9H2.
What are the key properties of 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile?
3-[(2-bromo-4-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 3-[(2-bromo-4-fluoroanilino)methyl]benzonitrile is sourced from PubChem (CID 28939045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).