1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C15H9ClF6N2O — CID 4532427

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF6N2O/c16-12-5-4-10(7-11(12)15(20,21)22)24-13(25)23-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,23,24,25)
InChIKeyPFVDUIKROVECSO-UHFFFAOYSA-N
MW382.69 g/mol
LogP6.02
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4532427) has the molecular formula C15H9ClF6N2O and a molecular weight of 382.69 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4532427
Molecular FormulaC15H9ClF6N2O
Molecular Weight382.69 g/mol
Exact Mass382.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF6N2O/c16-12-5-4-10(7-11(12)15(20,21)22)24-13(25)23-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,23,24,25)
InChIKeyPFVDUIKROVECSO-UHFFFAOYSA-N
XLogP6.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 4532427) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PFVDUIKROVECSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N2O/c16-12-5-4-10(7-11(12)15(20,21)22)24-13(25)23-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,23,24,25).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 382.69 g/mol, XLogP of 6.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4532427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).