2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde

C14H17F2NO — CID 90017877

IUPAC2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde
SMILESO=CCC1CCCN(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H17F2NO/c15-13-6-12(7-14(16)8-13)10-17-4-1-2-11(9-17)3-5-18/h5-8,11H,1-4,9-10H2
InChIKeyPHTGNFUAQIYZIT-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.77
Rot. Bonds4

About 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde

2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde (PubChem CID 90017877) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde
PubChem CID90017877
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde
SMILESO=CCC1CCCN(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H17F2NO/c15-13-6-12(7-14(16)8-13)10-17-4-1-2-11(9-17)3-5-18/h5-8,11H,1-4,9-10H2
InChIKeyPHTGNFUAQIYZIT-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.77
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

(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-ol
CID 107225646
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 79702644
[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
CID 79706155
1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106589648
1-[(3,5-difluorophenyl)methyl]piperidine-4-carbaldehyde
CID 105408634
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961
3-[3-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710520
3-[(3S)-1-benzylpiperidin-3-yl]propanal
CID 129365350
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706970
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79704277
3-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
CID 26401672

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde (CID 90017877) is 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde is O=CCC1CCCN(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde?
The InChIKey is PHTGNFUAQIYZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c15-13-6-12(7-14(16)8-13)10-17-4-1-2-11(9-17)3-5-18/h5-8,11H,1-4,9-10H2.
What are the key properties of 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde?
2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde has a molecular weight of 253.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde is sourced from PubChem (CID 90017877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).