1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile

C19H19BrFN3 — CID 66737970

IUPAC1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile
SMILESN#CC1(Nc2cc(F)ccc2Br)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H19BrFN3/c20-17-7-6-16(21)12-18(17)23-19(14-22)8-10-24(11-9-19)13-15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2
InChIKeyFVILTLCRJOSQLW-UHFFFAOYSA-N
MW388.28 g/mol
LogP4.56
Rot. Bonds4

About 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile

1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile (PubChem CID 66737970) has the molecular formula C19H19BrFN3 and a molecular weight of 388.28 g/mol. Its IUPAC name is 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile
PubChem CID66737970
Molecular FormulaC19H19BrFN3
Molecular Weight388.28 g/mol
Exact Mass387.07
IUPAC Name1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile
SMILESN#CC1(Nc2cc(F)ccc2Br)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H19BrFN3/c20-17-7-6-16(21)12-18(17)23-19(14-22)8-10-24(11-9-19)13-15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2
InChIKeyFVILTLCRJOSQLW-UHFFFAOYSA-N
XLogP4.56
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile?
The IUPAC name of 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile (CID 66737970) is 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile.
What is the SMILES notation for 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile?
The canonical SMILES for 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile is N#CC1(Nc2cc(F)ccc2Br)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile?
The InChIKey is FVILTLCRJOSQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3/c20-17-7-6-16(21)12-18(17)23-19(14-22)8-10-24(11-9-19)13-15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2.
What are the key properties of 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile?
1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile has a molecular weight of 388.28 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-bromo-5-fluoroanilino)piperidine-4-carbonitrile is sourced from PubChem (CID 66737970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).