tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate

C18H22F3NO3 — CID 91384795

IUPACtert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-10-5-4-9-14(22)15(23)12-7-6-8-13(11-12)18(19,20)21/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyFQBGASXZSVNZSP-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate

tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate (PubChem CID 91384795) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
PubChem CID91384795
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nametert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-10-5-4-9-14(22)15(23)12-7-6-8-13(11-12)18(19,20)21/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyFQBGASXZSVNZSP-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 152625616
tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate
CID 58580939
tert-butyl 2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865351
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 36927029
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate (CID 91384795) is tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The InChIKey is FQBGASXZSVNZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-10-5-4-9-14(22)15(23)12-7-6-8-13(11-12)18(19,20)21/h6-8,11,14H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91384795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).