[2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone

C15H17BrF3NO2 — CID 172648525

IUPAC[2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(OC(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C15H17BrF3NO2/c1-14(2)5-7-20(8-6-14)13(21)11-9-10(3-4-12(11)16)22-15(17,18)19/h3-4,9H,5-8H2,1-2H3
InChIKeyBUJDBHCMGIYKBF-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.61
Rot. Bonds2

About [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone

[2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone (PubChem CID 172648525) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
PubChem CID172648525
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Name[2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(OC(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C15H17BrF3NO2/c1-14(2)5-7-20(8-6-14)13(21)11-9-10(3-4-12(11)16)22-15(17,18)19/h3-4,9H,5-8H2,1-2H3
InChIKeyBUJDBHCMGIYKBF-UHFFFAOYSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
(2-bromo-5-methoxyphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 62612905
(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 172648171
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
(5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648531
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113364278
(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282660
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
[2-amino-4-(trifluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 172563826

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone (CID 172648525) is [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone is CC1(C)CCN(C(=O)c2cc(OC(F)(F)F)ccc2Br)CC1.
What is the InChIKey of [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is BUJDBHCMGIYKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c1-14(2)5-7-20(8-6-14)13(21)11-9-10(3-4-12(11)16)22-15(17,18)19/h3-4,9H,5-8H2,1-2H3.
What are the key properties of [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone?
[2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 380.20 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(trifluoromethoxy)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 172648525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).