4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde

C13H21F3N2O — CID 175527946

IUPAC4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H21F3N2O/c14-13(15,16)12-3-7-17(8-4-12)9-11-1-5-18(10-19)6-2-11/h10-12H,1-9H2
InChIKeyMVOMGUDPFBREHE-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.13
Rot. Bonds3

About 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde

4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 175527946) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
PubChem CID175527946
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H21F3N2O/c14-13(15,16)12-3-7-17(8-4-12)9-11-1-5-18(10-19)6-2-11/h10-12H,1-9H2
InChIKeyMVOMGUDPFBREHE-UHFFFAOYSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde (CID 175527946) is 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde is O=CN1CCC(CN2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde?
The InChIKey is MVOMGUDPFBREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c14-13(15,16)12-3-7-17(8-4-12)9-11-1-5-18(10-19)6-2-11/h10-12H,1-9H2.
What are the key properties of 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde?
4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 278.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 175527946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).