phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate

C20H19F4NO2 — CID 161285747

IUPACphenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cc(N2CCC(F)CC2)cc(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C20H19F4NO2/c21-16-6-8-25(9-7-16)17-11-14(10-15(13-17)20(22,23)24)12-19(26)27-18-4-2-1-3-5-18/h1-5,10-11,13,16H,6-9,12H2
InChIKeyVFRRIMUCJWKTRQ-UHFFFAOYSA-N
MW381.37 g/mol
LogP4.79
Rot. Bonds4

About phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate

phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate (PubChem CID 161285747) has the molecular formula C20H19F4NO2 and a molecular weight of 381.37 g/mol. Its IUPAC name is phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namephenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate
PubChem CID161285747
Molecular FormulaC20H19F4NO2
Molecular Weight381.37 g/mol
Exact Mass381.14
IUPAC Namephenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cc(N2CCC(F)CC2)cc(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C20H19F4NO2/c21-16-6-8-25(9-7-16)17-11-14(10-15(13-17)20(22,23)24)12-19(26)27-18-4-2-1-3-5-18/h1-5,10-11,13,16H,6-9,12H2
InChIKeyVFRRIMUCJWKTRQ-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-[3-cyclobutyloxy-5-(trifluoromethyl)phenyl]acetate
CID 162181863
3-(4-phenylmethoxypiperidin-1-yl)-5-(trifluoromethyl)aniline
CID 164559446
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8803312
phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
CID 157319709
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 58305493
phenyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2822230
phenyl N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 118233827
N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 161070346
ethane;1-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-4-ol
CID 143712310

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate (CID 161285747) is phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate is O=C(Cc1cc(N2CCC(F)CC2)cc(C(F)(F)F)c1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is VFRRIMUCJWKTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO2/c21-16-6-8-25(9-7-16)17-11-14(10-15(13-17)20(22,23)24)12-19(26)27-18-4-2-1-3-5-18/h1-5,10-11,13,16H,6-9,12H2.
What are the key properties of phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate?
phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 381.37 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[3-(4-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 161285747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).