tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate

C18H22F3NO4 — CID 139573428

IUPACtert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(OC(F)(F)F)c2)CCCCC1=O
InChIInChI=1S/C18H22F3NO4/c1-16(2,3)26-15(24)22-17(10-5-4-9-14(17)23)12-7-6-8-13(11-12)25-18(19,20)21/h6-8,11H,4-5,9-10H2,1-3H3,(H,22,24)
InChIKeyNQPKQODMSMJRQD-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate

tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate (PubChem CID 139573428) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate
PubChem CID139573428
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Nametert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(OC(F)(F)F)c2)CCCCC1=O
InChIInChI=1S/C18H22F3NO4/c1-16(2,3)26-15(24)22-17(10-5-4-9-14(17)23)12-7-6-8-13(11-12)25-18(19,20)21/h6-8,11H,4-5,9-10H2,1-3H3,(H,22,24)
InChIKeyNQPKQODMSMJRQD-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate
CID 139573486
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
CID 169100257
2-hydroxy-2-methyl-6-(methylamino)-6-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one
CID 169100260
(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
CID 158308361
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
(1-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 106829575
1-amino-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 60867410
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate (CID 139573428) is tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2cccc(OC(F)(F)F)c2)CCCCC1=O.
What is the InChIKey of tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate?
The InChIKey is NQPKQODMSMJRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-16(2,3)26-15(24)22-17(10-5-4-9-14(17)23)12-7-6-8-13(11-12)25-18(19,20)21/h6-8,11H,4-5,9-10H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate?
tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate has a molecular weight of 373.37 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 139573428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).