1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone

C16H17ClFNO2 — CID 13476047

IUPAC1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone
SMILESC#CC1(OCc2ccc(Cl)cc2F)CCN(C(C)=O)CC1
InChIInChI=1S/C16H17ClFNO2/c1-3-16(6-8-19(9-7-16)12(2)20)21-11-13-4-5-14(17)10-15(13)18/h1,4-5,10H,6-9,11H2,2H3
InChIKeyGATDNVPWEHSIOO-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.01
Rot. Bonds3

About 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone

1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone (PubChem CID 13476047) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone
PubChem CID13476047
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone
SMILESC#CC1(OCc2ccc(Cl)cc2F)CCN(C(C)=O)CC1
InChIInChI=1S/C16H17ClFNO2/c1-3-16(6-8-19(9-7-16)12(2)20)21-11-13-4-5-14(17)10-15(13)18/h1,4-5,10H,6-9,11H2,2H3
InChIKeyGATDNVPWEHSIOO-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.01
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

1-[4-[(3,4-Dichlorophenyl)methoxy]piperidin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 121583269
1-{4-Ethynyl-4-[(2-fluorophenyl)methoxy]piperidin-1-yl}ethan-1-one
CID 13216736
1-{4-[(2,5-Difluorophenyl)methoxy]-4-ethynylpiperidin-1-yl}ethan-1-one
CID 13216746
1-[4-(4-Chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
CID 22058280
1-[4-(4-Chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
CID 22058286
tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58246917
tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58247009
1-[(3S,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
CID 69662913
1-[(3S,4R)-4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
CID 69663406
Butyl 2-(4-chloro-3-fluorophenyl)morpholine-4-carboxylate
CID 117871077
Tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
(4-Chloro-3-fluorophenyl)methyl piperidine-1-carboxylate
CID 118164763

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone (CID 13476047) is 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone is C#CC1(OCc2ccc(Cl)cc2F)CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone?
The InChIKey is GATDNVPWEHSIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-3-16(6-8-19(9-7-16)12(2)20)21-11-13-4-5-14(17)10-15(13)18/h1,4-5,10H,6-9,11H2,2H3.
What are the key properties of 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone?
1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone has a molecular weight of 309.77 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-2-fluorophenyl)methoxy]-4-ethynylpiperidin-1-yl]ethanone is sourced from PubChem (CID 13476047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).