[4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate

C18H16F3NO2 — CID 175360076

IUPAC[4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(F)c(F)c2F)cc1)N1CCCCC1
InChIInChI=1S/C18H16F3NO2/c19-15-9-8-14(16(20)17(15)21)12-4-6-13(7-5-12)24-18(23)22-10-2-1-3-11-22/h4-9H,1-3,10-11H2
InChIKeyLRWXFDSRXHWORT-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.76
Rot. Bonds2

About [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate

[4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate (PubChem CID 175360076) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate
PubChem CID175360076
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name[4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(F)c(F)c2F)cc1)N1CCCCC1
InChIInChI=1S/C18H16F3NO2/c19-15-9-8-14(16(20)17(15)21)12-4-6-13(7-5-12)24-18(23)22-10-2-1-3-11-22/h4-9H,1-3,10-11H2
InChIKeyLRWXFDSRXHWORT-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate
CID 141055177
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
(4-butoxycarbonylphenyl) piperidine-1-carboxylate
CID 13371959
pyridazin-4-yl piperidine-1-carboxylate
CID 175189691
(3,4-difluorophenyl) 3-oxopiperidine-1-carboxylate
CID 116819341
phenyl 4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 141023786
(4-fluorophenyl) 3-oxopiperidine-1-carboxylate
CID 116819308
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
(6-methoxy-3-pyridinyl) piperidine-1-carboxylate
CID 176955867
(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate
CID 118041589
(6-bromonaphthalen-2-yl) pyrrolidine-1-carboxylate
CID 971360

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate?
The IUPAC name of [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate (CID 175360076) is [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate.
What is the SMILES notation for [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate?
The canonical SMILES for [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate is O=C(Oc1ccc(-c2ccc(F)c(F)c2F)cc1)N1CCCCC1.
What is the InChIKey of [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate?
The InChIKey is LRWXFDSRXHWORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-15-9-8-14(16(20)17(15)21)12-4-6-13(7-5-12)24-18(23)22-10-2-1-3-11-22/h4-9H,1-3,10-11H2.
What are the key properties of [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate?
[4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,4-trifluorophenyl)phenyl] piperidine-1-carboxylate is sourced from PubChem (CID 175360076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).