3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea

C18H16F6N2O — CID 135019305

IUPAC3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea
SMILESCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(NC(=O)N(C)C)c1
InChIInChI=1S/C18H16F6N2O/c1-10-4-5-14(15(6-10)25-16(27)26(2)3)11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h4-9H,1-3H3,(H,25,27)
InChIKeyPDMYZSPZYVLRNO-UHFFFAOYSA-N
MW390.33 g/mol
LogP5.79
Rot. Bonds2

About 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea

3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea (PubChem CID 135019305) has the molecular formula C18H16F6N2O and a molecular weight of 390.33 g/mol. Its IUPAC name is 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea
PubChem CID135019305
Molecular FormulaC18H16F6N2O
Molecular Weight390.33 g/mol
Exact Mass390.12
IUPAC Name3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea
SMILESCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(NC(=O)N(C)C)c1
InChIInChI=1S/C18H16F6N2O/c1-10-4-5-14(15(6-10)25-16(27)26(2)3)11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h4-9H,1-3H3,(H,25,27)
InChIKeyPDMYZSPZYVLRNO-UHFFFAOYSA-N
XLogP5.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea (CID 135019305) is 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea is Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(NC(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea?
The InChIKey is PDMYZSPZYVLRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O/c1-10-4-5-14(15(6-10)25-16(27)26(2)3)11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h4-9H,1-3H3,(H,25,27).
What are the key properties of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea?
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea has a molecular weight of 390.33 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-methylphenyl]-1,1-dimethylurea is sourced from PubChem (CID 135019305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).