2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol

C11H13ClFNO — CID 19787429

IUPAC2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol
SMILESCCC(CC)=Nc1cc(O)c(Cl)cc1F
InChIInChI=1S/C11H13ClFNO/c1-3-7(4-2)14-10-6-11(15)8(12)5-9(10)13/h5-6,15H,3-4H2,1-2H3
InChIKeySHAQZQFYUGRUKA-UHFFFAOYSA-N
MW229.68 g/mol
LogP4.08
Rot. Bonds3

About 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol

2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol (PubChem CID 19787429) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol
PubChem CID19787429
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol
SMILESCCC(CC)=Nc1cc(O)c(Cl)cc1F
InChIInChI=1S/C11H13ClFNO/c1-3-7(4-2)14-10-6-11(15)8(12)5-9(10)13/h5-6,15H,3-4H2,1-2H3
InChIKeySHAQZQFYUGRUKA-UHFFFAOYSA-N
XLogP4.08
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol?
The IUPAC name of 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol (CID 19787429) is 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol is CCC(CC)=Nc1cc(O)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol?
The InChIKey is SHAQZQFYUGRUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-3-7(4-2)14-10-6-11(15)8(12)5-9(10)13/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol?
2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol has a molecular weight of 229.68 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(pentan-3-ylideneamino)phenol is sourced from PubChem (CID 19787429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).