[1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid

C10H10F3NO3 — CID 68730994

IUPAC[1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid
SMILESCOC(C)(NC(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H10F3NO3/c1-10(17-2,14-9(15)16)5-3-4-6(11)8(13)7(5)12/h3-4,14H,1-2H3,(H,15,16)
InChIKeyYBTMNEOCMACEEP-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.19
Rot. Bonds3

About [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid

[1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid (PubChem CID 68730994) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid
PubChem CID68730994
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name[1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid
SMILESCOC(C)(NC(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H10F3NO3/c1-10(17-2,14-9(15)16)5-3-4-6(11)8(13)7(5)12/h3-4,14H,1-2H3,(H,15,16)
InChIKeyYBTMNEOCMACEEP-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid?
The IUPAC name of [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid (CID 68730994) is [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid is COC(C)(NC(=O)O)c1ccc(F)c(F)c1F.
What is the InChIKey of [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid?
The InChIKey is YBTMNEOCMACEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-10(17-2,14-9(15)16)5-3-4-6(11)8(13)7(5)12/h3-4,14H,1-2H3,(H,15,16).
What are the key properties of [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid?
[1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid has a molecular weight of 249.19 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 68730994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).