4-chloro-2-fluoro-5-prop-2-ynoxyaniline

C9H7ClFNO — CID 13272927

IUPAC4-chloro-2-fluoro-5-prop-2-ynoxyaniline
SMILESC#CCOc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h1,4-5H,3,12H2
InChIKeyLJQYJIZHXPFEBQ-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.07
Rot. Bonds2

About 4-chloro-2-fluoro-5-prop-2-ynoxyaniline

4-chloro-2-fluoro-5-prop-2-ynoxyaniline (PubChem CID 13272927) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-prop-2-ynoxyaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-prop-2-ynoxyaniline
PubChem CID13272927
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name4-chloro-2-fluoro-5-prop-2-ynoxyaniline
SMILESC#CCOc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h1,4-5H,3,12H2
InChIKeyLJQYJIZHXPFEBQ-UHFFFAOYSA-N
XLogP2.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-ynoxyaniline?
The IUPAC name of 4-chloro-2-fluoro-5-prop-2-ynoxyaniline (CID 13272927) is 4-chloro-2-fluoro-5-prop-2-ynoxyaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-prop-2-ynoxyaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-prop-2-ynoxyaniline is C#CCOc1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-prop-2-ynoxyaniline?
The InChIKey is LJQYJIZHXPFEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h1,4-5H,3,12H2.
What are the key properties of 4-chloro-2-fluoro-5-prop-2-ynoxyaniline?
4-chloro-2-fluoro-5-prop-2-ynoxyaniline has a molecular weight of 199.61 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-prop-2-ynoxyaniline is sourced from PubChem (CID 13272927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).