1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea

C18H27F3N2O — CID 155357019

IUPAC1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea
SMILESC=C(/C=C\C(=C/CCC)C(NC(=O)NC1CC1)C(F)(F)F)CCC
InChIInChI=1S/C18H27F3N2O/c1-4-6-8-14(10-9-13(3)7-5-2)16(18(19,20)21)23-17(24)22-15-11-12-15/h8-10,15-16H,3-7,11-12H2,1-2H3,(H2,22,23,24)/b10-9-,14-8+
InChIKeyCBVSQYPZZDSNJV-SIWKXLNPSA-N
MW344.42 g/mol
LogP5.02
Rot. Bonds9

About 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea

1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea (PubChem CID 155357019) has the molecular formula C18H27F3N2O and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea
PubChem CID155357019
Molecular FormulaC18H27F3N2O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC Name1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea
SMILESC=C(/C=C\C(=C/CCC)C(NC(=O)NC1CC1)C(F)(F)F)CCC
InChIInChI=1S/C18H27F3N2O/c1-4-6-8-14(10-9-13(3)7-5-2)16(18(19,20)21)23-17(24)22-15-11-12-15/h8-10,15-16H,3-7,11-12H2,1-2H3,(H2,22,23,24)/b10-9-,14-8+
InChIKeyCBVSQYPZZDSNJV-SIWKXLNPSA-N
XLogP5.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea?
The IUPAC name of 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea (CID 155357019) is 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea is C=C(/C=C\C(=C/CCC)C(NC(=O)NC1CC1)C(F)(F)F)CCC.
What is the InChIKey of 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea?
The InChIKey is CBVSQYPZZDSNJV-SIWKXLNPSA-N. The full InChI is InChI=1S/C18H27F3N2O/c1-4-6-8-14(10-9-13(3)7-5-2)16(18(19,20)21)23-17(24)22-15-11-12-15/h8-10,15-16H,3-7,11-12H2,1-2H3,(H2,22,23,24)/b10-9-,14-8+.
What are the key properties of 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea?
1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea has a molecular weight of 344.42 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea is sourced from PubChem (CID 155357019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).