1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea

C11H9ClF6N2O — CID 4117470

IUPAC1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
SMILESO=C(NCc1ccc(Cl)cc1)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9ClF6N2O/c12-7-3-1-6(2-4-7)5-19-9(21)20-8(10(13,14)15)11(16,17)18/h1-4,8H,5H2,(H2,19,20,21)
InChIKeyVDVHGEZCJCNOKA-UHFFFAOYSA-N
MW334.65 g/mol
LogP3.63
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea

1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea (PubChem CID 4117470) has the molecular formula C11H9ClF6N2O and a molecular weight of 334.65 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
PubChem CID4117470
Molecular FormulaC11H9ClF6N2O
Molecular Weight334.65 g/mol
Exact Mass334.03
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
SMILESO=C(NCc1ccc(Cl)cc1)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9ClF6N2O/c12-7-3-1-6(2-4-7)5-19-9(21)20-8(10(13,14)15)11(16,17)18/h1-4,8H,5H2,(H2,19,20,21)
InChIKeyVDVHGEZCJCNOKA-UHFFFAOYSA-N
XLogP3.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.65
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea (CID 4117470) is 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea is O=C(NCc1ccc(Cl)cc1)NC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
The InChIKey is VDVHGEZCJCNOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF6N2O/c12-7-3-1-6(2-4-7)5-19-9(21)20-8(10(13,14)15)11(16,17)18/h1-4,8H,5H2,(H2,19,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea has a molecular weight of 334.65 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea is sourced from PubChem (CID 4117470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).