tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate

C18H21F4NO4 — CID 139573687

IUPACtert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2F)CCCC(O)C1=O
InChIInChI=1S/C18H21F4NO4/c1-16(2,3)27-15(26)23-17(9-5-8-12(24)14(17)25)10-6-4-7-11(13(10)19)18(20,21)22/h4,6-7,12,24H,5,8-9H2,1-3H3,(H,23,26)
InChIKeyLUEQIAOPLFTGAX-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate

tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate (PubChem CID 139573687) has the molecular formula C18H21F4NO4 and a molecular weight of 391.36 g/mol. Its IUPAC name is tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
PubChem CID139573687
Molecular FormulaC18H21F4NO4
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Nametert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2F)CCCC(O)C1=O
InChIInChI=1S/C18H21F4NO4/c1-16(2,3)27-15(26)23-17(9-5-8-12(24)14(17)25)10-6-4-7-11(13(10)19)18(20,21)22/h4,6-7,12,24H,5,8-9H2,1-3H3,(H,23,26)
InChIKeyLUEQIAOPLFTGAX-UHFFFAOYSA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573283
2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one
CID 139559058
tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
(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 N-[(1R,4R)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 138976932
tert-butyl N-[(1R,4S)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 169028242
tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate
CID 175815708
[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
CID 138596675
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate (CID 139573687) is tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2F)CCCC(O)C1=O.
What is the InChIKey of tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate?
The InChIKey is LUEQIAOPLFTGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4NO4/c1-16(2,3)27-15(26)23-17(9-5-8-12(24)14(17)25)10-6-4-7-11(13(10)19)18(20,21)22/h4,6-7,12,24H,5,8-9H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate?
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate has a molecular weight of 391.36 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate is sourced from PubChem (CID 139573687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).