[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

C14H14BrF4NO — CID 80662907

IUPAC[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCCC1CBr
InChIInChI=1S/C14H14BrF4NO/c15-8-10-3-1-2-6-20(10)13(21)9-4-5-12(16)11(7-9)14(17,18)19/h4-5,7,10H,1-3,6,8H2
InChIKeyBOHANJPUXZVFOM-UHFFFAOYSA-N
MW368.17 g/mol
LogP4.23
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 80662907) has the molecular formula C14H14BrF4NO and a molecular weight of 368.17 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID80662907
Molecular FormulaC14H14BrF4NO
Molecular Weight368.17 g/mol
Exact Mass367.02
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCCC1CBr
InChIInChI=1S/C14H14BrF4NO/c15-8-10-3-1-2-6-20(10)13(21)9-4-5-12(16)11(7-9)14(17,18)19/h4-5,7,10H,1-3,6,8H2
InChIKeyBOHANJPUXZVFOM-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048
[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80662604
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 94840195
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 80662907) is [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is BOHANJPUXZVFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF4NO/c15-8-10-3-1-2-6-20(10)13(21)9-4-5-12(16)11(7-9)14(17,18)19/h4-5,7,10H,1-3,6,8H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 368.17 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 80662907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).