1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine

C14H18BrF2N — CID 172876555

IUPAC1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine
SMILESCc1cc(Br)cc(C)c1CN1CCCC(F)(F)C1
InChIInChI=1S/C14H18BrF2N/c1-10-6-12(15)7-11(2)13(10)8-18-5-3-4-14(16,17)9-18/h6-7H,3-5,8-9H2,1-2H3
InChIKeyVPNNKCOXZSQQIE-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.30
Rot. Bonds2

About 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine

1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine (PubChem CID 172876555) has the molecular formula C14H18BrF2N and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine
PubChem CID172876555
Molecular FormulaC14H18BrF2N
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine
SMILESCc1cc(Br)cc(C)c1CN1CCCC(F)(F)C1
InChIInChI=1S/C14H18BrF2N/c1-10-6-12(15)7-11(2)13(10)8-18-5-3-4-14(16,17)9-18/h6-7H,3-5,8-9H2,1-2H3
InChIKeyVPNNKCOXZSQQIE-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine (CID 172876555) is 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine is Cc1cc(Br)cc(C)c1CN1CCCC(F)(F)C1.
What is the InChIKey of 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine?
The InChIKey is VPNNKCOXZSQQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-10-6-12(15)7-11(2)13(10)8-18-5-3-4-14(16,17)9-18/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine?
1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine has a molecular weight of 318.20 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine is sourced from PubChem (CID 172876555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).