4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine

C16H19BrF3N — CID 71283822

IUPAC4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(=Cc2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19BrF3N/c1-11(2)21-7-5-12(6-8-21)9-13-3-4-15(17)14(10-13)16(18,19)20/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKDROVVOVHVSMBX-UHFFFAOYSA-N
MW362.23 g/mol
LogP5.36
Rot. Bonds2

About 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine

4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine (PubChem CID 71283822) has the molecular formula C16H19BrF3N and a molecular weight of 362.23 g/mol. Its IUPAC name is 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine
PubChem CID71283822
Molecular FormulaC16H19BrF3N
Molecular Weight362.23 g/mol
Exact Mass361.07
IUPAC Name4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(=Cc2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19BrF3N/c1-11(2)21-7-5-12(6-8-21)9-13-3-4-15(17)14(10-13)16(18,19)20/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKDROVVOVHVSMBX-UHFFFAOYSA-N
XLogP5.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.23
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine?
The IUPAC name of 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine (CID 71283822) is 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine?
The canonical SMILES for 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine is CC(C)N1CCC(=Cc2ccc(Br)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine?
The InChIKey is KDROVVOVHVSMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3N/c1-11(2)21-7-5-12(6-8-21)9-13-3-4-15(17)14(10-13)16(18,19)20/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine?
4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine has a molecular weight of 362.23 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-3-(trifluoromethyl)phenyl]methylidene]-1-propan-2-ylpiperidine is sourced from PubChem (CID 71283822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).