tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate

C18H22ClF2NO3 — CID 58539768

IUPACtert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Cl)ccc2C(F)F)CC1
InChIInChI=1S/C18H22ClF2NO3/c1-18(2,3)25-17(24)22-8-6-11(7-9-22)15(23)14-10-12(19)4-5-13(14)16(20)21/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyRNVJQJXYSCGJDB-UHFFFAOYSA-N
MW373.83 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate

tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate (PubChem CID 58539768) has the molecular formula C18H22ClF2NO3 and a molecular weight of 373.83 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
PubChem CID58539768
Molecular FormulaC18H22ClF2NO3
Molecular Weight373.83 g/mol
Exact Mass373.13
IUPAC Nametert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Cl)ccc2C(F)F)CC1
InChIInChI=1S/C18H22ClF2NO3/c1-18(2,3)25-17(24)22-8-6-11(7-9-22)15(23)14-10-12(19)4-5-13(14)16(20)21/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyRNVJQJXYSCGJDB-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.83
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate
CID 58539874
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
(2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride
CID 162168140
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
CID 142119200
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate (CID 58539768) is tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Cl)ccc2C(F)F)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate?
The InChIKey is RNVJQJXYSCGJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2NO3/c1-18(2,3)25-17(24)22-8-6-11(7-9-22)15(23)14-10-12(19)4-5-13(14)16(20)21/h4-5,10-11,16H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate?
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate has a molecular weight of 373.83 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58539768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).