4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline

C13H17F2NO2 — CID 114223611

IUPAC4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline
SMILESCOc1cc(N)ccc1OCC1CCC(F)(F)C1
InChIInChI=1S/C13H17F2NO2/c1-17-12-6-10(16)2-3-11(12)18-8-9-4-5-13(14,15)7-9/h2-3,6,9H,4-5,7-8,16H2,1H3
InChIKeyXSBQKDRAJLSREJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.09
Rot. Bonds4

About 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline

4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline (PubChem CID 114223611) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline
PubChem CID114223611
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline
SMILESCOc1cc(N)ccc1OCC1CCC(F)(F)C1
InChIInChI=1S/C13H17F2NO2/c1-17-12-6-10(16)2-3-11(12)18-8-9-4-5-13(14,15)7-9/h2-3,6,9H,4-5,7-8,16H2,1H3
InChIKeyXSBQKDRAJLSREJ-UHFFFAOYSA-N
XLogP3.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline?
The IUPAC name of 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline (CID 114223611) is 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline.
What is the SMILES notation for 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline?
The canonical SMILES for 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline is COc1cc(N)ccc1OCC1CCC(F)(F)C1.
What is the InChIKey of 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline?
The InChIKey is XSBQKDRAJLSREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-17-12-6-10(16)2-3-11(12)18-8-9-4-5-13(14,15)7-9/h2-3,6,9H,4-5,7-8,16H2,1H3.
What are the key properties of 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline?
4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline has a molecular weight of 257.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline is sourced from PubChem (CID 114223611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).