4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile

C14H8BrF3N2 — CID 102847201

IUPAC4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2cc(Br)c(F)cc2F)c(F)c1
InChIInChI=1S/C14H8BrF3N2/c15-10-4-14(13(18)5-12(10)17)20-7-9-2-1-8(6-19)3-11(9)16/h1-5,20H,7H2
InChIKeyLMPWMSPXYVBLTL-UHFFFAOYSA-N
MW341.13 g/mol
LogP4.35
Rot. Bonds3

About 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile

4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile (PubChem CID 102847201) has the molecular formula C14H8BrF3N2 and a molecular weight of 341.13 g/mol. Its IUPAC name is 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
PubChem CID102847201
Molecular FormulaC14H8BrF3N2
Molecular Weight341.13 g/mol
Exact Mass339.98
IUPAC Name4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2cc(Br)c(F)cc2F)c(F)c1
InChIInChI=1S/C14H8BrF3N2/c15-10-4-14(13(18)5-12(10)17)20-7-9-2-1-8(6-19)3-11(9)16/h1-5,20H,7H2
InChIKeyLMPWMSPXYVBLTL-UHFFFAOYSA-N
XLogP4.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile
CID 61167558
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79769186
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
CID 102853084
4-[[(6-chloropyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 133346590

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile (CID 102847201) is 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CNc2cc(Br)c(F)cc2F)c(F)c1.
What is the InChIKey of 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is LMPWMSPXYVBLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2/c15-10-4-14(13(18)5-12(10)17)20-7-9-2-1-8(6-19)3-11(9)16/h1-5,20H,7H2.
What are the key properties of 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile?
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 341.13 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 102847201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).