1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea

C15H20F4N2O — CID 56679662

IUPAC1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea
SMILESCCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C15H20F4N2O/c1-2-3-4-5-6-10-20-14(22)21-12-9-7-8-11(13(12)16)15(17,18)19/h7-9H,2-6,10H2,1H3,(H2,20,21,22)
InChIKeyQPXLOZINKGOIEF-UHFFFAOYSA-N
MW320.33 g/mol
LogP4.94
Rot. Bonds7

About 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea

1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea (PubChem CID 56679662) has the molecular formula C15H20F4N2O and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea
PubChem CID56679662
Molecular FormulaC15H20F4N2O
Molecular Weight320.33 g/mol
Exact Mass320.15
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea
SMILESCCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C15H20F4N2O/c1-2-3-4-5-6-10-20-14(22)21-12-9-7-8-11(13(12)16)15(17,18)19/h7-9H,2-6,10H2,1H3,(H2,20,21,22)
InChIKeyQPXLOZINKGOIEF-UHFFFAOYSA-N
XLogP4.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea (CID 56679662) is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea is CCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea?
The InChIKey is QPXLOZINKGOIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4N2O/c1-2-3-4-5-6-10-20-14(22)21-12-9-7-8-11(13(12)16)15(17,18)19/h7-9H,2-6,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea?
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea has a molecular weight of 320.33 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-heptylurea is sourced from PubChem (CID 56679662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).