[3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate

C16H20F3NO4 — CID 175573254

IUPAC[3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate
SMILESCC(C)(C)C(COCC(=O)c1ccc(C(F)(F)F)cc1)OC(N)=O
InChIInChI=1S/C16H20F3NO4/c1-15(2,3)13(24-14(20)22)9-23-8-12(21)10-4-6-11(7-5-10)16(17,18)19/h4-7,13H,8-9H2,1-3H3,(H2,20,22)
InChIKeyBWVOLAPFHJIMEB-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.41
Rot. Bonds6

About [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate

[3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate (PubChem CID 175573254) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate.

Molecular Properties

Compound Name[3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate
PubChem CID175573254
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name[3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate
SMILESCC(C)(C)C(COCC(=O)c1ccc(C(F)(F)F)cc1)OC(N)=O
InChIInChI=1S/C16H20F3NO4/c1-15(2,3)13(24-14(20)22)9-23-8-12(21)10-4-6-11(7-5-10)16(17,18)19/h4-7,13H,8-9H2,1-3H3,(H2,20,22)
InChIKeyBWVOLAPFHJIMEB-UHFFFAOYSA-N
XLogP3.41
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanone
CID 53254076
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
2-(2,6-dimethylphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 139247580
2-(2-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 139247581
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid
CID 15965750
1-(4-tert-butylphenyl)-2-propoxyethanone
CID 62548710
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
CID 175394574
CID 175394574
2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate?
The IUPAC name of [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate (CID 175573254) is [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate.
What is the SMILES notation for [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate?
The canonical SMILES for [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate is CC(C)(C)C(COCC(=O)c1ccc(C(F)(F)F)cc1)OC(N)=O.
What is the InChIKey of [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate?
The InChIKey is BWVOLAPFHJIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-15(2,3)13(24-14(20)22)9-23-8-12(21)10-4-6-11(7-5-10)16(17,18)19/h4-7,13H,8-9H2,1-3H3,(H2,20,22).
What are the key properties of [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate?
[3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate has a molecular weight of 347.33 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate is sourced from PubChem (CID 175573254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).