3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline

C11H13ClFNO — CID 166539158

IUPAC3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline
SMILESCC1(COc2ccc(N)c(F)c2Cl)CC1
InChIInChI=1S/C11H13ClFNO/c1-11(4-5-11)6-15-8-3-2-7(14)10(13)9(8)12/h2-3H,4-6,14H2,1H3
InChIKeyAYZDSIZEPOOZHF-UHFFFAOYSA-N
MW229.68 g/mol
LogP3.24
Rot. Bonds3

About 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline

3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline (PubChem CID 166539158) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline
PubChem CID166539158
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline
SMILESCC1(COc2ccc(N)c(F)c2Cl)CC1
InChIInChI=1S/C11H13ClFNO/c1-11(4-5-11)6-15-8-3-2-7(14)10(13)9(8)12/h2-3H,4-6,14H2,1H3
InChIKeyAYZDSIZEPOOZHF-UHFFFAOYSA-N
XLogP3.24
TPSA35.25 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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline?
The IUPAC name of 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline (CID 166539158) is 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline.
What is the SMILES notation for 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline?
The canonical SMILES for 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline is CC1(COc2ccc(N)c(F)c2Cl)CC1.
What is the InChIKey of 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline?
The InChIKey is AYZDSIZEPOOZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-11(4-5-11)6-15-8-3-2-7(14)10(13)9(8)12/h2-3H,4-6,14H2,1H3.
What are the key properties of 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline?
3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline has a molecular weight of 229.68 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-[(1-methylcyclopropyl)methoxy]aniline is sourced from PubChem (CID 166539158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).