1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde

C13H13BrF3NO — CID 113326042

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2ccc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C13H13BrF3NO/c14-11-6-10(13(15,16)17)3-4-12(11)18-5-1-2-9(7-18)8-19/h3-4,6,8-9H,1-2,5,7H2
InChIKeyIXWVBFWGUWTTHN-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.88
Rot. Bonds2

About 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde

1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde (PubChem CID 113326042) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde
PubChem CID113326042
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2ccc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C13H13BrF3NO/c14-11-6-10(13(15,16)17)3-4-12(11)18-5-1-2-9(7-18)8-19/h3-4,6,8-9H,1-2,5,7H2
InChIKeyIXWVBFWGUWTTHN-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

3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
CID 113326063
2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
CID 107539895
methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512080
1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 114043042
1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine
CID 115512355
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde
CID 106750152
1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 16784735
2-(3-methoxypiperidin-1-yl)-5-(trifluoromethyl)aniline
CID 102955751
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 114062558
N-[[5-(trifluoromethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]cyclopropanamine
CID 169490369
[1-[2-chloro-4-(trifluoromethyl)phenyl]piperidin-3-yl] carbamate
CID 175145028

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde (CID 113326042) is 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde is O=CC1CCCN(c2ccc(C(F)(F)F)cc2Br)C1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde?
The InChIKey is IXWVBFWGUWTTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-11-6-10(13(15,16)17)3-4-12(11)18-5-1-2-9(7-18)8-19/h3-4,6,8-9H,1-2,5,7H2.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde?
1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-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-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 113326042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).