4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile

C21H20BrFN4 — CID 118548106

IUPAC4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile
SMILESCn1cncc1CN(CCCc1ccc(Br)cc1)c1ccc(C#N)cc1F
InChIInChI=1S/C21H20BrFN4/c1-26-15-25-13-19(26)14-27(21-9-6-17(12-24)11-20(21)23)10-2-3-16-4-7-18(22)8-5-16/h4-9,11,13,15H,2-3,10,14H2,1H3
InChIKeyJKIFWDLAUISOBD-UHFFFAOYSA-N
MW427.32 g/mol
LogP4.83
Rot. Bonds7

About 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile

4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile (PubChem CID 118548106) has the molecular formula C21H20BrFN4 and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile
PubChem CID118548106
Molecular FormulaC21H20BrFN4
Molecular Weight427.32 g/mol
Exact Mass426.09
IUPAC Name4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile
SMILESCn1cncc1CN(CCCc1ccc(Br)cc1)c1ccc(C#N)cc1F
InChIInChI=1S/C21H20BrFN4/c1-26-15-25-13-19(26)14-27(21-9-6-17(12-24)11-20(21)23)10-2-3-16-4-7-18(22)8-5-16/h4-9,11,13,15H,2-3,10,14H2,1H3
InChIKeyJKIFWDLAUISOBD-UHFFFAOYSA-N
XLogP4.83
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile
CID 173009048
2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide
CID 118542075
2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
CID 118542065
4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile
CID 118548108
2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
CID 144967320
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide
CID 123335051
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43657358
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389
4-[ethyl(2-methoxyethyl)amino]-3-fluorobenzonitrile
CID 61447013
N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide
CID 87743516
4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 141062002

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile (CID 118548106) is 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile is Cn1cncc1CN(CCCc1ccc(Br)cc1)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile?
The InChIKey is JKIFWDLAUISOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4/c1-26-15-25-13-19(26)14-27(21-9-6-17(12-24)11-20(21)23)10-2-3-16-4-7-18(22)8-5-16/h4-9,11,13,15H,2-3,10,14H2,1H3.
What are the key properties of 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile?
4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile has a molecular weight of 427.32 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile is sourced from PubChem (CID 118548106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).