1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde

C13H13BrF3NO — CID 107290037

IUPAC1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2cc(Br)ccc2C(F)(F)F)CC1
InChIInChI=1S/C13H13BrF3NO/c14-10-1-2-11(13(15,16)17)12(7-10)18-5-3-9(8-19)4-6-18/h1-2,7-9H,3-6H2
InChIKeyNEFOTVKPNRTABI-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.88
Rot. Bonds2

About 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde

1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde (PubChem CID 107290037) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde
PubChem CID107290037
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2cc(Br)ccc2C(F)(F)F)CC1
InChIInChI=1S/C13H13BrF3NO/c14-10-1-2-11(13(15,16)17)12(7-10)18-5-3-9(8-19)4-6-18/h1-2,7-9H,3-6H2
InChIKeyNEFOTVKPNRTABI-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde
CID 107290036
1-[5-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperidin-4-ol
CID 107289828
(3R)-1-[5-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 107287003
2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid
CID 107285677
1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine
CID 91620600
1-(2-chlorophenyl)piperidine-4-carbaldehyde
CID 143235350
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
CID 71652027
(3R)-1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 103696653
1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde
CID 113326042
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
CID 54927327
3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133381276
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperidin-4-ol
CID 114680873

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde (CID 107290037) is 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2cc(Br)ccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde?
The InChIKey is NEFOTVKPNRTABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-10-1-2-11(13(15,16)17)12(7-10)18-5-3-9(8-19)4-6-18/h1-2,7-9H,3-6H2.
What are the key properties of 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde?
1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde has a molecular weight of 336.15 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 107290037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).