(5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone

C14H16BrF2NO — CID 172648531

IUPAC(5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(Br)c(F)cc2F)CC1
InChIInChI=1S/C14H16BrF2NO/c1-14(2)3-5-18(6-4-14)13(19)9-7-10(15)12(17)8-11(9)16/h7-8H,3-6H2,1-2H3
InChIKeyPDRZTYKXAPGNPT-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.99
Rot. Bonds1

About (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone

(5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone (PubChem CID 172648531) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
PubChem CID172648531
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name(5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(Br)c(F)cc2F)CC1
InChIInChI=1S/C14H16BrF2NO/c1-14(2)3-5-18(6-4-14)13(19)9-7-10(15)12(17)8-11(9)16/h7-8H,3-6H2,1-2H3
InChIKeyPDRZTYKXAPGNPT-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282660
(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
(5-bromo-2-fluoro-4-methylphenyl)-piperidin-1-ylmethanone
CID 146171182
(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107988289
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
[2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648525
4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096176
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406836
6-azaspiro[2.5]octan-6-yl-(2-bromo-5-fluoro-4-methylphenyl)methanone
CID 172913990

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone (CID 172648531) is (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone is CC1(C)CCN(C(=O)c2cc(Br)c(F)cc2F)CC1.
What is the InChIKey of (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is PDRZTYKXAPGNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c1-14(2)3-5-18(6-4-14)13(19)9-7-10(15)12(17)8-11(9)16/h7-8H,3-6H2,1-2H3.
What are the key properties of (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
(5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 332.19 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 172648531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).