[1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

C14H16F4N2O4 — CID 118007001

IUPAC[1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)(C)C(OC(N)=O)(C(N)=O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C14H16F4N2O4/c1-12(2,3)13(10(19)21,24-11(20)22)7-4-5-9(8(15)6-7)23-14(16,17)18/h4-6H,1-3H3,(H2,19,21)(H2,20,22)
InChIKeyDBSYYENNGQDJQO-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.55
Rot. Bonds4

About [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

[1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (PubChem CID 118007001) has the molecular formula C14H16F4N2O4 and a molecular weight of 352.28 g/mol. Its IUPAC name is [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
PubChem CID118007001
Molecular FormulaC14H16F4N2O4
Molecular Weight352.28 g/mol
Exact Mass352.10
IUPAC Name[1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)(C)C(OC(N)=O)(C(N)=O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C14H16F4N2O4/c1-12(2,3)13(10(19)21,24-11(20)22)7-4-5-9(8(15)6-7)23-14(16,17)18/h4-6H,1-3H3,(H2,19,21)(H2,20,22)
InChIKeyDBSYYENNGQDJQO-UHFFFAOYSA-N
XLogP2.55
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (CID 118007001) is [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is CC(C)(C)C(OC(N)=O)(C(N)=O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The InChIKey is DBSYYENNGQDJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O4/c1-12(2,3)13(10(19)21,24-11(20)22)7-4-5-9(8(15)6-7)23-14(16,17)18/h4-6H,1-3H3,(H2,19,21)(H2,20,22).
What are the key properties of [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
[1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate has a molecular weight of 352.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 118007001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).