1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea

C16H10Cl2F6N2O2 — CID 108881068

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea
SMILESO=C(NCOc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10Cl2F6N2O2/c17-10-1-2-13(12(18)6-10)28-7-25-14(27)26-11-4-8(15(19,20)21)3-9(5-11)16(22,23)24/h1-6H,7H2,(H2,25,26,27)
InChIKeyXGVAJWMJNUOGBE-UHFFFAOYSA-N
MW447.16 g/mol
LogP6.19
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea (PubChem CID 108881068) has the molecular formula C16H10Cl2F6N2O2 and a molecular weight of 447.16 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea
PubChem CID108881068
Molecular FormulaC16H10Cl2F6N2O2
Molecular Weight447.16 g/mol
Exact Mass446.00
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea
SMILESO=C(NCOc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10Cl2F6N2O2/c17-10-1-2-13(12(18)6-10)28-7-25-14(27)26-11-4-8(15(19,20)21)3-9(5-11)16(22,23)24/h1-6H,7H2,(H2,25,26,27)
InChIKeyXGVAJWMJNUOGBE-UHFFFAOYSA-N
XLogP6.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.16
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,4-dichlorophenoxy)methyl]-3-(3,4-dichlorophenyl)urea
CID 108880841
3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
CID 108880826
1-[(2,4-dichlorophenoxy)methyl]-3-(3-hydroxyphenyl)urea
CID 108880828
1-[(2,4-dichlorophenoxy)methyl]-3-(3-methoxyphenyl)urea
CID 108880965
1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880884
1-[(2,4-dichlorophenoxy)methyl]-3-(2-hydroxyphenyl)urea
CID 108880931
1-[(2,4-dichlorophenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108881118
1-[(2,4-dichlorophenoxy)methyl]-3-ethylurea
CID 108880980
1-[(4-chlorophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880889
1-(2-chloro-3-pyridinyl)-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880972
ethyl 2-[(2,4-dichlorophenoxy)methylcarbamoylamino]acetate
CID 108881148
1-[(2,4-dichlorophenoxy)methyl]-3-(2-ethoxyphenyl)urea
CID 108881082

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea (CID 108881068) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea is O=C(NCOc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea?
The InChIKey is XGVAJWMJNUOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F6N2O2/c17-10-1-2-13(12(18)6-10)28-7-25-14(27)26-11-4-8(15(19,20)21)3-9(5-11)16(22,23)24/h1-6H,7H2,(H2,25,26,27).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea has a molecular weight of 447.16 g/mol, XLogP of 6.19, 4 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]-3-[(2,4-dichlorophenoxy)methyl]urea is sourced from PubChem (CID 108881068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).