ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate

C14H16F3NO2 — CID 82537647

IUPACethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H16F3NO2/c1-2-20-14(19)9-4-3-7-18(8-9)11-6-5-10(15)12(16)13(11)17/h5-6,9H,2-4,7-8H2,1H3
InChIKeyFVTZWDHFJCHMPN-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.88
Rot. Bonds3

About ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate

ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate (PubChem CID 82537647) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
PubChem CID82537647
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H16F3NO2/c1-2-20-14(19)9-4-3-7-18(8-9)11-6-5-10(15)12(16)13(11)17/h5-6,9H,2-4,7-8H2,1H3
InChIKeyFVTZWDHFJCHMPN-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
CID 118952705
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
CID 106270387
4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 95064018
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate (CID 82537647) is ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ccc(F)c(F)c2F)C1.
What is the InChIKey of ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate?
The InChIKey is FVTZWDHFJCHMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-20-14(19)9-4-3-7-18(8-9)11-6-5-10(15)12(16)13(11)17/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate?
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 82537647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).