3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline

C12H17ClFNO2 — CID 137421828

IUPAC3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline
SMILESCOCCOc1c(F)cc(NC(C)C)cc1Cl
InChIInChI=1S/C12H17ClFNO2/c1-8(2)15-9-6-10(13)12(11(14)7-9)17-5-4-16-3/h6-8,15H,4-5H2,1-3H3
InChIKeyJCAJUCAAZGHCIX-UHFFFAOYSA-N
MW261.72 g/mol
LogP3.32
Rot. Bonds6

About 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline

3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline (PubChem CID 137421828) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline
PubChem CID137421828
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Name3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline
SMILESCOCCOc1c(F)cc(NC(C)C)cc1Cl
InChIInChI=1S/C12H17ClFNO2/c1-8(2)15-9-6-10(13)12(11(14)7-9)17-5-4-16-3/h6-8,15H,4-5H2,1-3H3
InChIKeyJCAJUCAAZGHCIX-UHFFFAOYSA-N
XLogP3.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline (CID 137421828) is 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline is COCCOc1c(F)cc(NC(C)C)cc1Cl.
What is the InChIKey of 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline?
The InChIKey is JCAJUCAAZGHCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2/c1-8(2)15-9-6-10(13)12(11(14)7-9)17-5-4-16-3/h6-8,15H,4-5H2,1-3H3.
What are the key properties of 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline?
3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline has a molecular weight of 261.72 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-4-(2-methoxyethoxy)-N-propan-2-ylaniline is sourced from PubChem (CID 137421828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).