1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea

C8H7ClF3N3O — CID 43164115

IUPAC1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C8H7ClF3N3O/c9-5-3-1-2-4(8(10,11)12)6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16)
InChIKeyVCKBVSMXOHOXPT-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.35
Rot. Bonds1

About 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea

1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea (PubChem CID 43164115) has the molecular formula C8H7ClF3N3O and a molecular weight of 253.61 g/mol. Its IUPAC name is 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
PubChem CID43164115
Molecular FormulaC8H7ClF3N3O
Molecular Weight253.61 g/mol
Exact Mass253.02
IUPAC Name1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C8H7ClF3N3O/c9-5-3-1-2-4(8(10,11)12)6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16)
InChIKeyVCKBVSMXOHOXPT-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 61266948
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813361
4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 43579669
1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine
CID 62379408
N-[2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 158004002
3-[2-chloro-6-(trifluoromethyl)anilino]propanamide
CID 43152515
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 60712444
4-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542320
2-(aminomethyl)-N-[2-chloro-6-(trifluoromethyl)phenyl]butanamide
CID 65225587
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915268
4-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 43643197

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea (CID 43164115) is 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea is NNC(=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea?
The InChIKey is VCKBVSMXOHOXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3O/c9-5-3-1-2-4(8(10,11)12)6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16).
What are the key properties of 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea?
1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea has a molecular weight of 253.61 g/mol, XLogP of 2.35, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 43164115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).