2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal

C11H18F3NO — CID 146588104

IUPAC2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal
SMILESCC(C=O)CCN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO/c1-9(8-16)2-5-15-6-3-10(4-7-15)11(12,13)14/h8-10H,2-7H2,1H3
InChIKeyRQOMXDUYCVFIID-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.49
Rot. Bonds4

About 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal

2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal (PubChem CID 146588104) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal
PubChem CID146588104
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal
SMILESCC(C=O)CCN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO/c1-9(8-16)2-5-15-6-3-10(4-7-15)11(12,13)14/h8-10H,2-7H2,1H3
InChIKeyRQOMXDUYCVFIID-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.49
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

1-Methylpiperidine-4-carbaldehyde
CID 12535228
1-Ethylpiperidine-4-carbaldehyde
CID 20613249
1-(Trifluoroacetyl)piperidine-4-carbaldehyde
CID 45081042
1-(2,2-Dimethylpropyl)piperidine-4-carbaldehyde
CID 59337716
1-(2-Methylpropyl)piperidine-4-carbaldehyde
CID 62655908
1-(Cyclopropylmethyl)piperidine-4-carbaldehyde
CID 62656102
1-[2-(Diethylamino)ethyl]piperidine-4-carbaldehyde
CID 62654444
1-[2-(Dimethylamino)ethyl]piperidine-4-carbaldehyde
CID 62655186
1-(Cyclobutylmethyl)piperidine-4-carbaldehyde
CID 65461855
1-(Pentan-3-yl)piperidine-4-carbaldehyde
CID 80098853
2,2,2-Trifluoro-1-(1-methylpiperidin-4-yl)ethan-1-one
CID 57674782
1-(2,2,2-Trifluoroethyl)piperidine-4-carbaldehyde
CID 62654280

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal?
The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal (CID 146588104) is 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal is CC(C=O)CCN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal?
The InChIKey is RQOMXDUYCVFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-9(8-16)2-5-15-6-3-10(4-7-15)11(12,13)14/h8-10H,2-7H2,1H3.
What are the key properties of 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal?
2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal has a molecular weight of 237.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal is sourced from PubChem (CID 146588104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).