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

CID 44206698
CID 44206698
CID 45103810
CID 45103810
CID 45103912
CID 45103912
CID 44278126
CID 44278126
CID 45103914
CID 45103914
CID 3248065
CID 3248065
CID 10045421
CID 10045421
CID 10362465
CID 10362465
CID 16077342
CID 16077342
CID 25054970
CID 25054970
CID 44278125
CID 44278125
CID 44278127
CID 44278127

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).