3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline

C11H13F4NO2 — CID 81150413

IUPAC3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline
SMILESCOc1cc(N)cc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C11H13F4NO2/c1-17-9-3-7(2-8(16)4-9)5-18-6-11(14,15)10(12)13/h2-4,10H,5-6,16H2,1H3
InChIKeyLNOKXACYETTXMP-UHFFFAOYSA-N
MW267.22 g/mol
LogP2.69
Rot. Bonds6

About 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline

3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline (PubChem CID 81150413) has the molecular formula C11H13F4NO2 and a molecular weight of 267.22 g/mol. Its IUPAC name is 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline
PubChem CID81150413
Molecular FormulaC11H13F4NO2
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC Name3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline
SMILESCOc1cc(N)cc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C11H13F4NO2/c1-17-9-3-7(2-8(16)4-9)5-18-6-11(14,15)10(12)13/h2-4,10H,5-6,16H2,1H3
InChIKeyLNOKXACYETTXMP-UHFFFAOYSA-N
XLogP2.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 43128658
3-methoxy-5-[2-(2-methoxyethoxy)ethoxymethyl]aniline
CID 104560296
3-methoxy-5-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 81150835
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
butane;3-methoxy-5-(methoxymethyl)aniline
CID 67748962
[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanamine
CID 43128661
3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline
CID 81149908
3-methoxy-5-(1-methoxypropan-2-yloxymethyl)aniline
CID 81149767
3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline
CID 80748935
N-[(3,5-dimethoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529436
1-methoxy-4-(2,2,3,3-tetrafluoropropyl)benzene
CID 132937165
3-(cyclopentyloxymethyl)-5-methoxyaniline
CID 81150187

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The IUPAC name of 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline (CID 81150413) is 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline.
What is the SMILES notation for 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The canonical SMILES for 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline is COc1cc(N)cc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The InChIKey is LNOKXACYETTXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2/c1-17-9-3-7(2-8(16)4-9)5-18-6-11(14,15)10(12)13/h2-4,10H,5-6,16H2,1H3.
What are the key properties of 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline has a molecular weight of 267.22 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline is sourced from PubChem (CID 81150413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).