2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline

C11H13F4NO — CID 43509396

IUPAC2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
SMILESCc1c(N)cccc1COCC(F)(F)C(F)F
InChIInChI=1S/C11H13F4NO/c1-7-8(3-2-4-9(7)16)5-17-6-11(14,15)10(12)13/h2-4,10H,5-6,16H2,1H3
InChIKeyWXNBPQRBXTUDIF-UHFFFAOYSA-N
MW251.22 g/mol
LogP2.99
Rot. Bonds5

About 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline

2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline (PubChem CID 43509396) has the molecular formula C11H13F4NO and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
PubChem CID43509396
Molecular FormulaC11H13F4NO
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
SMILESCc1c(N)cccc1COCC(F)(F)C(F)F
InChIInChI=1S/C11H13F4NO/c1-7-8(3-2-4-9(7)16)5-17-6-11(14,15)10(12)13/h2-4,10H,5-6,16H2,1H3
InChIKeyWXNBPQRBXTUDIF-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The IUPAC name of 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline (CID 43509396) is 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline.
What is the SMILES notation for 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The canonical SMILES for 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline is Cc1c(N)cccc1COCC(F)(F)C(F)F.
What is the InChIKey of 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The InChIKey is WXNBPQRBXTUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO/c1-7-8(3-2-4-9(7)16)5-17-6-11(14,15)10(12)13/h2-4,10H,5-6,16H2,1H3.
What are the key properties of 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline has a molecular weight of 251.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline is sourced from PubChem (CID 43509396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).