(2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate

C15H15F2NO2 — CID 87216957

IUPAC(2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CCC1CCN(C(=O)Oc2cccc(F)c2F)CC1
InChIInChI=1S/C15H15F2NO2/c1-2-4-11-7-9-18(10-8-11)15(19)20-13-6-3-5-12(16)14(13)17/h1,3,5-6,11H,4,7-10H2
InChIKeyVRQAQJWPTXFIIO-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.20
Rot. Bonds2

About (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate

(2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate (PubChem CID 87216957) has the molecular formula C15H15F2NO2 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate
PubChem CID87216957
Molecular FormulaC15H15F2NO2
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CCC1CCN(C(=O)Oc2cccc(F)c2F)CC1
InChIInChI=1S/C15H15F2NO2/c1-2-4-11-7-9-18(10-8-11)15(19)20-13-6-3-5-12(16)14(13)17/h1,3,5-6,11H,4,7-10H2
InChIKeyVRQAQJWPTXFIIO-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 4-ethylpiperidine-1-carboxylate
CID 89322008
(2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 139638411
(2,3-difluorophenyl) carbamate
CID 154511519
(2-fluorophenyl) 3-aminoazetidine-1-carboxylate
CID 83820757
(2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate
CID 129138320
(1-fluoronaphthalen-2-yl) piperidine-1-carboxylate
CID 170622073
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
[4-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 65435015
(2,3-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate
CID 88574556
1-[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]ethanone
CID 53150747
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate?
The IUPAC name of (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate (CID 87216957) is (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate?
The canonical SMILES for (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate is C#CCC1CCN(C(=O)Oc2cccc(F)c2F)CC1.
What is the InChIKey of (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate?
The InChIKey is VRQAQJWPTXFIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2/c1-2-4-11-7-9-18(10-8-11)15(19)20-13-6-3-5-12(16)14(13)17/h1,3,5-6,11H,4,7-10H2.
What are the key properties of (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate?
(2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl) 4-prop-2-ynylpiperidine-1-carboxylate is sourced from PubChem (CID 87216957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).