1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea

C11H10F6N2O2 — CID 166182708

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
SMILESCONC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F6N2O2/c1-21-19-9(20)18-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4H,5H2,1H3,(H2,18,19,20)
InChIKeyKYRNSVPCRPIQCS-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.08
Rot. Bonds3

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea (PubChem CID 166182708) has the molecular formula C11H10F6N2O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
PubChem CID166182708
Molecular FormulaC11H10F6N2O2
Molecular Weight316.20 g/mol
Exact Mass316.06
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
SMILESCONC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F6N2O2/c1-21-19-9(20)18-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4H,5H2,1H3,(H2,18,19,20)
InChIKeyKYRNSVPCRPIQCS-UHFFFAOYSA-N
XLogP3.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
1-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38212879
N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
CID 143135379
(2R)-2-amino-N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-3-methoxypropanamide
CID 118661025
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 71967369
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
CID 87974393
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-2-(methylamino)butanamide
CID 90256548
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea (CID 166182708) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea is CONC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea?
The InChIKey is KYRNSVPCRPIQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N2O2/c1-21-19-9(20)18-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4H,5H2,1H3,(H2,18,19,20).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea has a molecular weight of 316.20 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea is sourced from PubChem (CID 166182708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).