1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile

C9H12BrF3N2 — CID 164658014

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile
SMILESN#CC1CCCN(CC(Br)C(F)(F)F)C1
InChIInChI=1S/C9H12BrF3N2/c10-8(9(11,12)13)6-15-3-1-2-7(4-14)5-15/h7-8H,1-3,5-6H2
InChIKeyRLKHIKWZKPAUCV-UHFFFAOYSA-N
MW285.11 g/mol
LogP2.55
Rot. Bonds2

About 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile

1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile (PubChem CID 164658014) has the molecular formula C9H12BrF3N2 and a molecular weight of 285.11 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile
PubChem CID164658014
Molecular FormulaC9H12BrF3N2
Molecular Weight285.11 g/mol
Exact Mass284.01
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile
SMILESN#CC1CCCN(CC(Br)C(F)(F)F)C1
InChIInChI=1S/C9H12BrF3N2/c10-8(9(11,12)13)6-15-3-1-2-7(4-14)5-15/h7-8H,1-3,5-6H2
InChIKeyRLKHIKWZKPAUCV-UHFFFAOYSA-N
XLogP2.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-3,3,3-trifluoropropyl)piperidin-3-ol
CID 64756949
1-(2-bromo-3,3,3-trifluoropropyl)-3-(methoxymethyl)piperidine
CID 106588378
1-(4,4,4-trifluorobutyl)piperidine-3-carbonitrile
CID 115513923
1-(3,3-difluorobutyl)piperidine-3-carbonitrile
CID 84670667
1-[(2R)-2-bromo-3,3,3-trifluoropropyl]piperidine
CID 124508985
1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane
CID 64759361
[1-(2-bromo-3,3,3-trifluoropropyl)pyrrolidin-3-yl]methanol
CID 112628033
1-(4-methylpentyl)piperidine-3-carbonitrile
CID 83156656
1-[1-(2-bromo-3,3,3-trifluoropropyl)pyrrolidin-3-yl]ethanol
CID 112628065
ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile
CID 171515513
1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine
CID 64758957
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile
CID 103367969

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile (CID 164658014) is 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile is N#CC1CCCN(CC(Br)C(F)(F)F)C1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile?
The InChIKey is RLKHIKWZKPAUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2/c10-8(9(11,12)13)6-15-3-1-2-7(4-14)5-15/h7-8H,1-3,5-6H2.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile?
1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile has a molecular weight of 285.11 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile is sourced from PubChem (CID 164658014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).