1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C12H9F9N2O2 — CID 11516527

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F9N2O2/c1-9(10(13,14)15,11(16,17)18)23-8(24)22-6-2-4-7(5-3-6)25-12(19,20)21/h2-5H,1H3,(H2,22,23,24)
InChIKeyFDSUNGAIVGRNCI-UHFFFAOYSA-N
MW384.20 g/mol
LogP4.59
Rot. Bonds3

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11516527) has the molecular formula C12H9F9N2O2 and a molecular weight of 384.20 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11516527
Molecular FormulaC12H9F9N2O2
Molecular Weight384.20 g/mol
Exact Mass384.05
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F9N2O2/c1-9(10(13,14)15,11(16,17)18)23-8(24)22-6-2-4-7(5-3-6)25-12(19,20)21/h2-5H,1H3,(H2,22,23,24)
InChIKeyFDSUNGAIVGRNCI-UHFFFAOYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 40842222
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 88569200
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 139384617
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 11516527) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FDSUNGAIVGRNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9N2O2/c1-9(10(13,14)15,11(16,17)18)23-8(24)22-6-2-4-7(5-3-6)25-12(19,20)21/h2-5H,1H3,(H2,22,23,24).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 384.20 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11516527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).