4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde

C10H16F3NO — CID 145287432

IUPAC4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde
SMILESCCC(C1CCN(C=O)CC1)C(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-2-9(10(11,12)13)8-3-5-14(7-15)6-4-8/h7-9H,2-6H2,1H3
InChIKeyHRBWOTNHQJZPGM-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.44
Rot. Bonds3

About 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde

4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde (PubChem CID 145287432) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde
PubChem CID145287432
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde
SMILESCCC(C1CCN(C=O)CC1)C(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-2-9(10(11,12)13)8-3-5-14(7-15)6-4-8/h7-9H,2-6H2,1H3
InChIKeyHRBWOTNHQJZPGM-UHFFFAOYSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Butylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 22970028
1-[(3R)-3-ethylpiperidin-1-yl]-2,2,2-trifluoroethanone
CID 57545254
2,2,2-Trifluoro-1-[4-(2-methylpropyl)piperidin-1-yl]ethanone
CID 57812999
4-(Trifluoromethyl)piperidine-1-carbaldehyde
CID 57948633
3,3,3-trifluoro-1-[(3S)-3-propan-2-ylpiperidin-1-yl]propan-1-one
CID 58394485
4-Tert-butyl-3,3-difluoropiperidine-1-carbaldehyde
CID 58394802
2,2,2-Trifluoro-1-(3-propan-2-ylpiperidin-1-yl)ethanone
CID 58901632
2,2,2-Trifluoro-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 58901636
1-(3-Ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949
2,2,2-Trifluoro-1-(4-propylpiperidin-1-yl)ethanone
CID 64591495
3-(Trifluoromethyl)piperidine-1-carbaldehyde
CID 64992356
1-(3-Ethyl-4-methylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 68350212

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde (CID 145287432) is 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde is CCC(C1CCN(C=O)CC1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde?
The InChIKey is HRBWOTNHQJZPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-2-9(10(11,12)13)8-3-5-14(7-15)6-4-8/h7-9H,2-6H2,1H3.
What are the key properties of 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde?
4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde has a molecular weight of 223.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluorobutan-2-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 145287432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).