1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea

C9H7F6N3O2 — CID 171837231

IUPAC1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O
InChIInChI=1S/C9H7F6N3O2/c10-8(11,12)3-1-4(9(13,14)15)6(19)5(2-3)17-7(20)18-16/h1-2,19H,16H2,(H2,17,18,20)
InChIKeyIJDMWJBCMOTVLW-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.42
Rot. Bonds1

About 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea

1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 171837231) has the molecular formula C9H7F6N3O2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea
PubChem CID171837231
Molecular FormulaC9H7F6N3O2
Molecular Weight303.16 g/mol
Exact Mass303.04
IUPAC Name1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O
InChIInChI=1S/C9H7F6N3O2/c10-8(11,12)3-1-4(9(13,14)15)6(19)5(2-3)17-7(20)18-16/h1-2,19H,16H2,(H2,17,18,20)
InChIKeyIJDMWJBCMOTVLW-UHFFFAOYSA-N
XLogP2.42
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide
CID 162248209
1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride
CID 22099496
N-[2-bromo-3,5-bis(trifluoromethyl)phenyl]acetamide
CID 23275300
2-hydroxy-N-phenyl-3,5-bis(trifluoromethyl)benzamide
CID 154394925
sulfuric acid;[2,4,6-tris(trifluoromethyl)phenyl]hydrazine
CID 138619915
N-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 66879857
N-[2,5-bis(trifluoromethyl)phenyl]-2-hydroxybenzamide
CID 23070350
1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
CID 43164115
2-amino-4,6-bis(trifluoromethyl)benzoate
CID 86336027
2-(hydroxymethyl)-4,6-bis(trifluoromethyl)phenol
CID 134638836
2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol
CID 142651418
N-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 70806875

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea (CID 171837231) is 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea is NNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O.
What is the InChIKey of 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea?
The InChIKey is IJDMWJBCMOTVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N3O2/c10-8(11,12)3-1-4(9(13,14)15)6(19)5(2-3)17-7(20)18-16/h1-2,19H,16H2,(H2,17,18,20).
What are the key properties of 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea?
1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 303.16 g/mol, XLogP of 2.42, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171837231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).