1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea

C11H5F11N2O — CID 71672999

IUPAC1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
SMILESO=C(Nc1ccc(F)c(F)c1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H5F11N2O/c12-5-2-1-4(3-6(5)13)23-7(25)24-8(9(14,15)16,10(17,18)19)11(20,21)22/h1-3H,(H2,23,24,25)
InChIKeyHXRCWULGQKSHBC-UHFFFAOYSA-N
MW390.15 g/mol
LogP4.51
Rot. Bonds2

About 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea

1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea (PubChem CID 71672999) has the molecular formula C11H5F11N2O and a molecular weight of 390.15 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
PubChem CID71672999
Molecular FormulaC11H5F11N2O
Molecular Weight390.15 g/mol
Exact Mass390.02
IUPAC Name1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
SMILESO=C(Nc1ccc(F)c(F)c1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H5F11N2O/c12-5-2-1-4(3-6(5)13)23-7(25)24-8(9(14,15)16,10(17,18)19)11(20,21)22/h1-3H,(H2,23,24,25)
InChIKeyHXRCWULGQKSHBC-UHFFFAOYSA-N
XLogP4.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.15
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea (CID 71672999) is 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea is O=C(Nc1ccc(F)c(F)c1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea?
The InChIKey is HXRCWULGQKSHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F11N2O/c12-5-2-1-4(3-6(5)13)23-7(25)24-8(9(14,15)16,10(17,18)19)11(20,21)22/h1-3H,(H2,23,24,25).
What are the key properties of 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea?
1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea has a molecular weight of 390.15 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea is sourced from PubChem (CID 71672999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).