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

C18H21F4NO4 — CID 139573714

IUPACtert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(F)c2C(F)(F)F)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(19)13(10)18(20,21)22/h4,6-7,12,24H,5,8-9H2,1-3H3,(H,23,26)
InChIKeyIDUHJAGDBXELAG-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.68
Rot. Bonds2

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

tert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate (PubChem CID 139573714) has the molecular formula C18H21F4NO4 and a molecular weight of 391.36 g/mol. Its IUPAC name is tert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
PubChem CID139573714
Molecular FormulaC18H21F4NO4
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Nametert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(F)c2C(F)(F)F)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(19)13(10)18(20,21)22/h4,6-7,12,24H,5,8-9H2,1-3H3,(H,23,26)
InChIKeyIDUHJAGDBXELAG-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate (CID 139573714) is tert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2cccc(F)c2C(F)(F)F)CCCC(O)C1=O.
What is the InChIKey of tert-butyl N-[1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate?
The InChIKey is IDUHJAGDBXELAG-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(19)13(10)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-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate?
tert-butyl N-[1-[3-fluoro-2-(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-[3-fluoro-2-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate is sourced from PubChem (CID 139573714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).