[[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid

C12H10ClF3N2O5 — CID 175772654

IUPAC[[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid
SMILESCC(=O)OCC(=NNC(=O)O)c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C12H10ClF3N2O5/c1-6(19)22-5-9(17-18-11(20)21)7-2-3-8(13)10(4-7)23-12(14,15)16/h2-4,18H,5H2,1H3,(H,20,21)
InChIKeyMPIFJJBOPBFCRT-UHFFFAOYSA-N
MW354.67 g/mol
LogP2.77
Rot. Bonds5

About [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid

[[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid (PubChem CID 175772654) has the molecular formula C12H10ClF3N2O5 and a molecular weight of 354.67 g/mol. Its IUPAC name is [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid.

Molecular Properties

Compound Name[[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid
PubChem CID175772654
Molecular FormulaC12H10ClF3N2O5
Molecular Weight354.67 g/mol
Exact Mass354.02
IUPAC Name[[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid
SMILESCC(=O)OCC(=NNC(=O)O)c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C12H10ClF3N2O5/c1-6(19)22-5-9(17-18-11(20)21)7-2-3-8(13)10(4-7)23-12(14,15)16/h2-4,18H,5H2,1H3,(H,20,21)
InChIKeyMPIFJJBOPBFCRT-UHFFFAOYSA-N
XLogP2.77
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid?
The IUPAC name of [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid (CID 175772654) is [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid.
What is the SMILES notation for [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid?
The canonical SMILES for [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid is CC(=O)OCC(=NNC(=O)O)c1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid?
The InChIKey is MPIFJJBOPBFCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O5/c1-6(19)22-5-9(17-18-11(20)21)7-2-3-8(13)10(4-7)23-12(14,15)16/h2-4,18H,5H2,1H3,(H,20,21).
What are the key properties of [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid?
[[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid has a molecular weight of 354.67 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid is sourced from PubChem (CID 175772654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).