1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile

C12H6BrFN4 — CID 112595486

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(Cc2ccc(F)c(Br)c2)c1C#N
InChIInChI=1S/C12H6BrFN4/c13-9-3-8(1-2-10(9)14)6-18-7-17-11(4-15)12(18)5-16/h1-3,7H,6H2
InChIKeyVDAPRSRCQAXOGU-UHFFFAOYSA-N
MW305.11 g/mol
LogP2.58
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile

1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595486) has the molecular formula C12H6BrFN4 and a molecular weight of 305.11 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID112595486
Molecular FormulaC12H6BrFN4
Molecular Weight305.11 g/mol
Exact Mass303.98
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(Cc2ccc(F)c(Br)c2)c1C#N
InChIInChI=1S/C12H6BrFN4/c13-9-3-8(1-2-10(9)14)6-18-7-17-11(4-15)12(18)5-16/h1-3,7H,6H2
InChIKeyVDAPRSRCQAXOGU-UHFFFAOYSA-N
XLogP2.58
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.11
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
CID 47295802
1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 103350197
3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
CID 112595010
1-[(5-bromofuran-2-yl)methyl]imidazole-4,5-dicarbonitrile
CID 112595727
1-[(6-hydrazinyl-3-pyridinyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595414
3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one
CID 55733371
1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
CID 107919238
3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
CID 102774894
1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]imidazole-4,5-dicarbonitrile
CID 75499870
1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595657

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile (CID 112595486) is 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(Cc2ccc(F)c(Br)c2)c1C#N.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is VDAPRSRCQAXOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN4/c13-9-3-8(1-2-10(9)14)6-18-7-17-11(4-15)12(18)5-16/h1-3,7H,6H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 305.11 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).