(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea

C10H8ClFN2O2 — CID 118464862

IUPAC(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1cc(NC(N)=O)c(F)cc1Cl
InChIInChI=1S/C10H8ClFN2O2/c1-2-3-16-9-5-8(14-10(13)15)7(12)4-6(9)11/h1,4-5H,3H2,(H3,13,14,15)
InChIKeyVPEMVKCNUQFHFJ-UHFFFAOYSA-N
MW242.64 g/mol
LogP1.98
Rot. Bonds3

About (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea

(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea (PubChem CID 118464862) has the molecular formula C10H8ClFN2O2 and a molecular weight of 242.64 g/mol. Its IUPAC name is (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea
PubChem CID118464862
Molecular FormulaC10H8ClFN2O2
Molecular Weight242.64 g/mol
Exact Mass242.03
IUPAC Name(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1cc(NC(N)=O)c(F)cc1Cl
InChIInChI=1S/C10H8ClFN2O2/c1-2-3-16-9-5-8(14-10(13)15)7(12)4-6(9)11/h1,4-5H,3H2,(H3,13,14,15)
InChIKeyVPEMVKCNUQFHFJ-UHFFFAOYSA-N
XLogP1.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea?
The IUPAC name of (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea (CID 118464862) is (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea?
The canonical SMILES for (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea is C#CCOc1cc(NC(N)=O)c(F)cc1Cl.
What is the InChIKey of (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea?
The InChIKey is VPEMVKCNUQFHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O2/c1-2-3-16-9-5-8(14-10(13)15)7(12)4-6(9)11/h1,4-5H,3H2,(H3,13,14,15).
What are the key properties of (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea?
(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea has a molecular weight of 242.64 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 118464862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).