5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline

C19H24FNO — CID 14878998

IUPAC5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline
SMILESCCC(C)(C)COCc1ccc(F)c(Nc2ccccc2)c1
InChIInChI=1S/C19H24FNO/c1-4-19(2,3)14-22-13-15-10-11-17(20)18(12-15)21-16-8-6-5-7-9-16/h5-12,21H,4,13-14H2,1-3H3
InChIKeyGINZIIXHOCKRMT-UHFFFAOYSA-N
MW301.40 g/mol
LogP5.52
Rot. Bonds7

About 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline

5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline (PubChem CID 14878998) has the molecular formula C19H24FNO and a molecular weight of 301.40 g/mol. Its IUPAC name is 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline
PubChem CID14878998
Molecular FormulaC19H24FNO
Molecular Weight301.40 g/mol
Exact Mass301.18
IUPAC Name5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline
SMILESCCC(C)(C)COCc1ccc(F)c(Nc2ccccc2)c1
InChIInChI=1S/C19H24FNO/c1-4-19(2,3)14-22-13-15-10-11-17(20)18(12-15)21-16-8-6-5-7-9-16/h5-12,21H,4,13-14H2,1-3H3
InChIKeyGINZIIXHOCKRMT-UHFFFAOYSA-N
XLogP5.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline?
The IUPAC name of 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline (CID 14878998) is 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline is CCC(C)(C)COCc1ccc(F)c(Nc2ccccc2)c1.
What is the InChIKey of 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline?
The InChIKey is GINZIIXHOCKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO/c1-4-19(2,3)14-22-13-15-10-11-17(20)18(12-15)21-16-8-6-5-7-9-16/h5-12,21H,4,13-14H2,1-3H3.
What are the key properties of 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline?
5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline has a molecular weight of 301.40 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline is sourced from PubChem (CID 14878998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).