3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine

C19H26BrF2N — CID 129202398

IUPAC3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine
SMILESCCC(/C(C)=N/C(C)C1CCC(F)(F)CC1)c1ccccc1Br
InChIInChI=1S/C19H26BrF2N/c1-4-16(17-7-5-6-8-18(17)20)14(3)23-13(2)15-9-11-19(21,22)12-10-15/h5-8,13,15-16H,4,9-12H2,1-3H3/b23-14+
InChIKeyZZUMWKMAPJOACI-OEAKJJBVSA-N
MW386.32 g/mol
LogP6.62
Rot. Bonds5

About 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine

3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine (PubChem CID 129202398) has the molecular formula C19H26BrF2N and a molecular weight of 386.32 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine
PubChem CID129202398
Molecular FormulaC19H26BrF2N
Molecular Weight386.32 g/mol
Exact Mass385.12
IUPAC Name3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine
SMILESCCC(/C(C)=N/C(C)C1CCC(F)(F)CC1)c1ccccc1Br
InChIInChI=1S/C19H26BrF2N/c1-4-16(17-7-5-6-8-18(17)20)14(3)23-13(2)15-9-11-19(21,22)12-10-15/h5-8,13,15-16H,4,9-12H2,1-3H3/b23-14+
InChIKeyZZUMWKMAPJOACI-OEAKJJBVSA-N
XLogP6.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine?
The IUPAC name of 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine (CID 129202398) is 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine.
What is the SMILES notation for 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine?
The canonical SMILES for 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine is CCC(/C(C)=N/C(C)C1CCC(F)(F)CC1)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine?
The InChIKey is ZZUMWKMAPJOACI-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H26BrF2N/c1-4-16(17-7-5-6-8-18(17)20)14(3)23-13(2)15-9-11-19(21,22)12-10-15/h5-8,13,15-16H,4,9-12H2,1-3H3/b23-14+.
What are the key properties of 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine?
3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine has a molecular weight of 386.32 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine is sourced from PubChem (CID 129202398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).