1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea

C17H12F8N2O — CID 71672898

IUPAC1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H12F8N2O/c18-12-7-6-11(8-13(12)19)26-14(28)27-15(16(20,21)22,17(23,24)25)9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,26,27,28)
InChIKeyBXHIDYGRIVAQHD-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.19
Rot. Bonds4

About 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea

1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea (PubChem CID 71672898) has the molecular formula C17H12F8N2O and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea
PubChem CID71672898
Molecular FormulaC17H12F8N2O
Molecular Weight412.28 g/mol
Exact Mass412.08
IUPAC Name1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H12F8N2O/c18-12-7-6-11(8-13(12)19)26-14(28)27-15(16(20,21)22,17(23,24)25)9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,26,27,28)
InChIKeyBXHIDYGRIVAQHD-UHFFFAOYSA-N
XLogP5.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
CID 71672999
2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791504
1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea
CID 162604583
1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872
N-(3,4-difluorophenyl)-2-(phenylcarbamoylamino)acetamide
CID 17451179
1-(3,4-difluorophenyl)-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335572
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938
1-benzyl-3-(3,4-difluorophenyl)-1-ethylurea
CID 108989076
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-difluorophenyl)urea
CID 108991013
N'-(3,4-difluorophenyl)-N-(3-phenylpropyl)propanediamide
CID 108951290

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea (CID 71672898) is 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea is O=C(Nc1ccc(F)c(F)c1)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea?
The InChIKey is BXHIDYGRIVAQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F8N2O/c18-12-7-6-11(8-13(12)19)26-14(28)27-15(16(20,21)22,17(23,24)25)9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,26,27,28).
What are the key properties of 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea?
1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea has a molecular weight of 412.28 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 71672898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).