4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline

C11H12F5NO — CID 15070169

IUPAC4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
SMILESCc1ccc(N)cc1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5NO/c1-7-2-3-9(17)4-8(7)5-18-6-10(12,13)11(14,15)16/h2-4H,5-6,17H2,1H3
InChIKeyHDVYEESNLFTEDT-UHFFFAOYSA-N
MW269.21 g/mol
LogP3.29
Rot. Bonds4

About 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline

4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline (PubChem CID 15070169) has the molecular formula C11H12F5NO and a molecular weight of 269.21 g/mol. Its IUPAC name is 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
PubChem CID15070169
Molecular FormulaC11H12F5NO
Molecular Weight269.21 g/mol
Exact Mass269.08
IUPAC Name4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
SMILESCc1ccc(N)cc1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5NO/c1-7-2-3-9(17)4-8(7)5-18-6-10(12,13)11(14,15)16/h2-4H,5-6,17H2,1H3
InChIKeyHDVYEESNLFTEDT-UHFFFAOYSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 53.29
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 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline?
The IUPAC name of 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline (CID 15070169) is 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline.
What is the SMILES notation for 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline?
The canonical SMILES for 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline is Cc1ccc(N)cc1COCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline?
The InChIKey is HDVYEESNLFTEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO/c1-7-2-3-9(17)4-8(7)5-18-6-10(12,13)11(14,15)16/h2-4H,5-6,17H2,1H3.
What are the key properties of 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline?
4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline has a molecular weight of 269.21 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline is sourced from PubChem (CID 15070169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).