1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde

C17H31F3N2O — CID 174452409

IUPAC1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde
SMILESCC(C)N(CCCCN1CCCCC1C=O)C(C)CC(F)(F)F
InChIInChI=1S/C17H31F3N2O/c1-14(2)22(15(3)12-17(18,19)20)11-7-6-10-21-9-5-4-8-16(21)13-23/h13-16H,4-12H2,1-3H3
InChIKeyLQQRWUUWRRYVTK-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.87
Rot. Bonds9

About 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde

1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde (PubChem CID 174452409) has the molecular formula C17H31F3N2O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde
PubChem CID174452409
Molecular FormulaC17H31F3N2O
Molecular Weight336.44 g/mol
Exact Mass336.24
IUPAC Name1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde
SMILESCC(C)N(CCCCN1CCCCC1C=O)C(C)CC(F)(F)F
InChIInChI=1S/C17H31F3N2O/c1-14(2)22(15(3)12-17(18,19)20)11-7-6-10-21-9-5-4-8-16(21)13-23/h13-16H,4-12H2,1-3H3
InChIKeyLQQRWUUWRRYVTK-UHFFFAOYSA-N
XLogP3.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-Trifluoroethyl)piperidine-2-carbaldehyde
CID 62654422
1-(Difluoromethyl)piperidine-2-carbaldehyde
CID 62656779
4,4-Difluoro-1-methylpiperidine-2-carbaldehyde
CID 117891666
5,5-Difluoro-1-methylpiperidine-2-carbaldehyde
CID 122416818
1-(1,2,2-Trifluoroethyl)piperidine-2-carbaldehyde
CID 175417338
2-(4,4-Difluoropiperidin-1-yl)propanal
CID 175762079
1-(2,2-Difluoroethyl)piperidine-2-carbaldehyde
CID 62655325
1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidine-2-carbaldehyde
CID 62656241
1-(3,3,3-Trifluoropropyl)piperidine-2-carbaldehyde
CID 64566361
1-(2-Fluoroethyl)piperidine-2-carbaldehyde
CID 80694972
1-(3-Fluoropropyl)piperidine-2-carbaldehyde
CID 81114516
1-(3,3-Difluoropropyl)piperidine-2-carbaldehyde
CID 84663156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde (CID 174452409) is 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde is CC(C)N(CCCCN1CCCCC1C=O)C(C)CC(F)(F)F.
What is the InChIKey of 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde?
The InChIKey is LQQRWUUWRRYVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N2O/c1-14(2)22(15(3)12-17(18,19)20)11-7-6-10-21-9-5-4-8-16(21)13-23/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde?
1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde has a molecular weight of 336.44 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[propan-2-yl(4,4,4-trifluorobutan-2-yl)amino]butyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 174452409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).