[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea

C9H8F6N2O — CID 170620068

IUPAC[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
SMILESNC(=O)NC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C9H8F6N2O/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-2,6H,3H2,(H3,16,17,18)
InChIKeyZZCZJCTVSOWOPI-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.40
Rot. Bonds1

About [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea

[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea (PubChem CID 170620068) has the molecular formula C9H8F6N2O and a molecular weight of 274.16 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
PubChem CID170620068
Molecular FormulaC9H8F6N2O
Molecular Weight274.16 g/mol
Exact Mass274.05
IUPAC Name[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
SMILESNC(=O)NC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C9H8F6N2O/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-2,6H,3H2,(H3,16,17,18)
InChIKeyZZCZJCTVSOWOPI-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The IUPAC name of [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea (CID 170620068) is [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea.
What is the SMILES notation for [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The canonical SMILES for [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea is NC(=O)NC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The InChIKey is ZZCZJCTVSOWOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N2O/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-2,6H,3H2,(H3,16,17,18).
What are the key properties of [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea has a molecular weight of 274.16 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea is sourced from PubChem (CID 170620068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).