[2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid

C9H9F3N2O3 — CID 22317236

IUPAC[2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
SMILESNc1cc(OCC(F)(F)F)ccc1NC(=O)O
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)4-17-5-1-2-7(6(13)3-5)14-8(15)16/h1-3,14H,4,13H2,(H,15,16)
InChIKeyTXBIWKMYCDTGHJ-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.30
Rot. Bonds3

About [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid

[2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid (PubChem CID 22317236) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
PubChem CID22317236
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name[2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
SMILESNc1cc(OCC(F)(F)F)ccc1NC(=O)O
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)4-17-5-1-2-7(6(13)3-5)14-8(15)16/h1-3,14H,4,13H2,(H,15,16)
InChIKeyTXBIWKMYCDTGHJ-UHFFFAOYSA-N
XLogP2.30
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The IUPAC name of [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid (CID 22317236) is [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid.
What is the SMILES notation for [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The canonical SMILES for [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid is Nc1cc(OCC(F)(F)F)ccc1NC(=O)O.
What is the InChIKey of [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The InChIKey is TXBIWKMYCDTGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)4-17-5-1-2-7(6(13)3-5)14-8(15)16/h1-3,14H,4,13H2,(H,15,16).
What are the key properties of [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
[2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid has a molecular weight of 250.18 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2,2,2-trifluoroethoxy)phenyl]carbamic acid is sourced from PubChem (CID 22317236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).