1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea

C17H14F6N2O2 — CID 56835091

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C17H14F6N2O2/c1-9-3-4-12(8-14(9)27-2)24-15(26)25-13-6-10(16(18,19)20)5-11(7-13)17(21,22)23/h3-8H,1-2H3,(H2,24,25,26)
InChIKeySRVJTESJTQUVOU-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.69
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea (PubChem CID 56835091) has the molecular formula C17H14F6N2O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea
PubChem CID56835091
Molecular FormulaC17H14F6N2O2
Molecular Weight392.30 g/mol
Exact Mass392.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C17H14F6N2O2/c1-9-3-4-12(8-14(9)27-2)24-15(26)25-13-6-10(16(18,19)20)5-11(7-13)17(21,22)23/h3-8H,1-2H3,(H2,24,25,26)
InChIKeySRVJTESJTQUVOU-UHFFFAOYSA-N
XLogP5.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea (CID 56835091) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea is COc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea?
The InChIKey is SRVJTESJTQUVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O2/c1-9-3-4-12(8-14(9)27-2)24-15(26)25-13-6-10(16(18,19)20)5-11(7-13)17(21,22)23/h3-8H,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea has a molecular weight of 392.30 g/mol, XLogP of 5.69, 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]-3-(3-methoxy-4-methylphenyl)urea is sourced from PubChem (CID 56835091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).