4-chloro-2-fluoro-5-(methoxymethyl)aniline

C8H9ClFNO — CID 19047142

IUPAC4-chloro-2-fluoro-5-(methoxymethyl)aniline
SMILESCOCc1cc(N)c(F)cc1Cl
InChIInChI=1S/C8H9ClFNO/c1-12-4-5-2-8(11)7(10)3-6(5)9/h2-3H,4,11H2,1H3
InChIKeyQZQRNMGBXDUESS-UHFFFAOYSA-N
MW189.62 g/mol
LogP2.21
Rot. Bonds2

About 4-chloro-2-fluoro-5-(methoxymethyl)aniline

4-chloro-2-fluoro-5-(methoxymethyl)aniline (PubChem CID 19047142) has the molecular formula C8H9ClFNO and a molecular weight of 189.62 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(methoxymethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(methoxymethyl)aniline
PubChem CID19047142
Molecular FormulaC8H9ClFNO
Molecular Weight189.62 g/mol
Exact Mass189.04
IUPAC Name4-chloro-2-fluoro-5-(methoxymethyl)aniline
SMILESCOCc1cc(N)c(F)cc1Cl
InChIInChI=1S/C8H9ClFNO/c1-12-4-5-2-8(11)7(10)3-6(5)9/h2-3H,4,11H2,1H3
InChIKeyQZQRNMGBXDUESS-UHFFFAOYSA-N
XLogP2.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.62
LogP ≤ 52.21
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 4-chloro-2-fluoro-5-(methoxymethyl)aniline?
The IUPAC name of 4-chloro-2-fluoro-5-(methoxymethyl)aniline (CID 19047142) is 4-chloro-2-fluoro-5-(methoxymethyl)aniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-(methoxymethyl)aniline?
The canonical SMILES for 4-chloro-2-fluoro-5-(methoxymethyl)aniline is COCc1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-(methoxymethyl)aniline?
The InChIKey is QZQRNMGBXDUESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO/c1-12-4-5-2-8(11)7(10)3-6(5)9/h2-3H,4,11H2,1H3.
What are the key properties of 4-chloro-2-fluoro-5-(methoxymethyl)aniline?
4-chloro-2-fluoro-5-(methoxymethyl)aniline has a molecular weight of 189.62 g/mol, XLogP of 2.21, 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-(methoxymethyl)aniline is sourced from PubChem (CID 19047142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).