5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline

C20H26FNO — CID 14879001

IUPAC5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline
SMILESCCC(C)(CC)COCc1ccc(F)c(Nc2ccccc2)c1
InChIInChI=1S/C20H26FNO/c1-4-20(3,5-2)15-23-14-16-11-12-18(21)19(13-16)22-17-9-7-6-8-10-17/h6-13,22H,4-5,14-15H2,1-3H3
InChIKeyQVKCOBMVVFNQBJ-UHFFFAOYSA-N
MW315.43 g/mol
LogP5.91
Rot. Bonds8

About 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline

5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline (PubChem CID 14879001) has the molecular formula C20H26FNO and a molecular weight of 315.43 g/mol. Its IUPAC name is 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline
PubChem CID14879001
Molecular FormulaC20H26FNO
Molecular Weight315.43 g/mol
Exact Mass315.20
IUPAC Name5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline
SMILESCCC(C)(CC)COCc1ccc(F)c(Nc2ccccc2)c1
InChIInChI=1S/C20H26FNO/c1-4-20(3,5-2)15-23-14-16-11-12-18(21)19(13-16)22-17-9-7-6-8-10-17/h6-13,22H,4-5,14-15H2,1-3H3
InChIKeyQVKCOBMVVFNQBJ-UHFFFAOYSA-N
XLogP5.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.43
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline?
The IUPAC name of 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline (CID 14879001) is 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline is CCC(C)(CC)COCc1ccc(F)c(Nc2ccccc2)c1.
What is the InChIKey of 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline?
The InChIKey is QVKCOBMVVFNQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO/c1-4-20(3,5-2)15-23-14-16-11-12-18(21)19(13-16)22-17-9-7-6-8-10-17/h6-13,22H,4-5,14-15H2,1-3H3.
What are the key properties of 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline?
5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline has a molecular weight of 315.43 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 14879001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).