3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine

C24H30F3N — CID 177057014

IUPAC3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine
SMILESCC(C)c1cccc(-c2ccc(CN3CCC(C(C)C)C(F)(F)C3)c(F)c2)c1
InChIInChI=1S/C24H30F3N/c1-16(2)18-6-5-7-19(12-18)20-8-9-21(23(25)13-20)14-28-11-10-22(17(3)4)24(26,27)15-28/h5-9,12-13,16-17,22H,10-11,14-15H2,1-4H3
InChIKeyFPJSCQZMJRXSMZ-UHFFFAOYSA-N
MW389.51 g/mol
LogP6.73
Rot. Bonds5

About 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine

3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine (PubChem CID 177057014) has the molecular formula C24H30F3N and a molecular weight of 389.51 g/mol. Its IUPAC name is 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine
PubChem CID177057014
Molecular FormulaC24H30F3N
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine
SMILESCC(C)c1cccc(-c2ccc(CN3CCC(C(C)C)C(F)(F)C3)c(F)c2)c1
InChIInChI=1S/C24H30F3N/c1-16(2)18-6-5-7-19(12-18)20-8-9-21(23(25)13-20)14-28-11-10-22(17(3)4)24(26,27)15-28/h5-9,12-13,16-17,22H,10-11,14-15H2,1-4H3
InChIKeyFPJSCQZMJRXSMZ-UHFFFAOYSA-N
XLogP6.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.51
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine?
The IUPAC name of 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine (CID 177057014) is 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine?
The canonical SMILES for 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine is CC(C)c1cccc(-c2ccc(CN3CCC(C(C)C)C(F)(F)C3)c(F)c2)c1.
What is the InChIKey of 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine?
The InChIKey is FPJSCQZMJRXSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N/c1-16(2)18-6-5-7-19(12-18)20-8-9-21(23(25)13-20)14-28-11-10-22(17(3)4)24(26,27)15-28/h5-9,12-13,16-17,22H,10-11,14-15H2,1-4H3.
What are the key properties of 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine?
3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine has a molecular weight of 389.51 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[[2-fluoro-4-(3-propan-2-ylphenyl)phenyl]methyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 177057014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).