4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

C19H16BrF4N3 — CID 175916338

IUPAC4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCC1NCCN(c2ccc(C#N)c(C(F)(F)F)c2F)C1c1ccc(Br)cc1
InChIInChI=1S/C19H16BrF4N3/c1-11-18(12-2-5-14(20)6-3-12)27(9-8-26-11)15-7-4-13(10-25)16(17(15)21)19(22,23)24/h2-7,11,18,26H,8-9H2,1H3
InChIKeyLUMIWBOVYVHZJT-UHFFFAOYSA-N
MW442.25 g/mol
LogP5.02
Rot. Bonds2

About 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (PubChem CID 175916338) has the molecular formula C19H16BrF4N3 and a molecular weight of 442.25 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
PubChem CID175916338
Molecular FormulaC19H16BrF4N3
Molecular Weight442.25 g/mol
Exact Mass441.05
IUPAC Name4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCC1NCCN(c2ccc(C#N)c(C(F)(F)F)c2F)C1c1ccc(Br)cc1
InChIInChI=1S/C19H16BrF4N3/c1-11-18(12-2-5-14(20)6-3-12)27(9-8-26-11)15-7-4-13(10-25)16(17(15)21)19(22,23)24/h2-7,11,18,26H,8-9H2,1H3
InChIKeyLUMIWBOVYVHZJT-UHFFFAOYSA-N
XLogP5.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.25
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (CID 175916338) is 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is CC1NCCN(c2ccc(C#N)c(C(F)(F)F)c2F)C1c1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The InChIKey is LUMIWBOVYVHZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF4N3/c1-11-18(12-2-5-14(20)6-3-12)27(9-8-26-11)15-7-4-13(10-25)16(17(15)21)19(22,23)24/h2-7,11,18,26H,8-9H2,1H3.
What are the key properties of 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile has a molecular weight of 442.25 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-3-methylpiperazin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 175916338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).