[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid

C15H13F3N2O4 — CID 68662239

IUPAC[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid
SMILESNc1ccc(Oc2cccc(OC(F)(F)F)c2)cc1CNC(=O)O
InChIInChI=1S/C15H13F3N2O4/c16-15(17,18)24-12-3-1-2-10(7-12)23-11-4-5-13(19)9(6-11)8-20-14(21)22/h1-7,20H,8,19H2,(H,21,22)
InChIKeyJWGNRKUKVUKQHL-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.73
Rot. Bonds5

About [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid

[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid (PubChem CID 68662239) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid
PubChem CID68662239
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid
SMILESNc1ccc(Oc2cccc(OC(F)(F)F)c2)cc1CNC(=O)O
InChIInChI=1S/C15H13F3N2O4/c16-15(17,18)24-12-3-1-2-10(7-12)23-11-4-5-13(19)9(6-11)8-20-14(21)22/h1-7,20H,8,19H2,(H,21,22)
InChIKeyJWGNRKUKVUKQHL-UHFFFAOYSA-N
XLogP3.73
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-(3-morpholin-4-ylphenoxy)phenyl]methylcarbamic acid
CID 68662271
2-[(2-phenylhydrazinyl)methyl]-4-(trifluoromethoxy)aniline
CID 169386987
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 68701338
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
2-(3-aminopropyl)-4-(trifluoromethoxy)aniline
CID 170867746
2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
CID 25062184
[3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid
CID 68608895

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid?
The IUPAC name of [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid (CID 68662239) is [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid.
What is the SMILES notation for [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid?
The canonical SMILES for [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid is Nc1ccc(Oc2cccc(OC(F)(F)F)c2)cc1CNC(=O)O.
What is the InChIKey of [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid?
The InChIKey is JWGNRKUKVUKQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c16-15(17,18)24-12-3-1-2-10(7-12)23-11-4-5-13(19)9(6-11)8-20-14(21)22/h1-7,20H,8,19H2,(H,21,22).
What are the key properties of [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid?
[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid has a molecular weight of 342.27 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid is sourced from PubChem (CID 68662239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).