1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea

C17H11F9N2O2 — CID 150474316

IUPAC1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea
SMILESO=C(NCc1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1F
InChIInChI=1S/C17H11F9N2O2/c18-10-2-1-3-11(19)9(10)7-27-15(29)28-13-5-4-8(6-12(13)20)30-17(25,26)14(21)16(22,23)24/h1-6,14H,7H2,(H2,27,28,29)
InChIKeyHSLVWPOHNOIECG-UHFFFAOYSA-N
MW446.27 g/mol
LogP5.30
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea

1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea (PubChem CID 150474316) has the molecular formula C17H11F9N2O2 and a molecular weight of 446.27 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea
PubChem CID150474316
Molecular FormulaC17H11F9N2O2
Molecular Weight446.27 g/mol
Exact Mass446.07
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea
SMILESO=C(NCc1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1F
InChIInChI=1S/C17H11F9N2O2/c18-10-2-1-3-11(19)9(10)7-27-15(29)28-13-5-4-8(6-12(13)20)30-17(25,26)14(21)16(22,23)24/h1-6,14H,7H2,(H2,27,28,29)
InChIKeyHSLVWPOHNOIECG-UHFFFAOYSA-N
XLogP5.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.27
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea with MolForge

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Related Compounds

2,6-difluoro-N-[[2-fluoro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]benzamide
CID 14823060
1-[3-(difluoromethoxy)phenyl]-3-[(2-fluorophenyl)methyl]urea
CID 47039486
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3793083
1-(3-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 46860155
3-[(2-fluoro-4-propan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122078377
2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 162396628
1-(1,1,2,3,3,3-hexafluoropropoxy)-3-methylbenzene
CID 152766839
N-[(2,6-difluorophenyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 110838402
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
1-[(3,5-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)urea
CID 23938828
1-(2,4-difluorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63311976
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111509604

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea (CID 150474316) is 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea is O=C(NCc1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea?
The InChIKey is HSLVWPOHNOIECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F9N2O2/c18-10-2-1-3-11(19)9(10)7-27-15(29)28-13-5-4-8(6-12(13)20)30-17(25,26)14(21)16(22,23)24/h1-6,14H,7H2,(H2,27,28,29).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea?
1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea has a molecular weight of 446.27 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-[2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]urea is sourced from PubChem (CID 150474316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).