3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline

C13H20FNO — CID 43147068

IUPAC3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1cccc(F)c1
InChIInChI=1S/C13H20FNO/c1-10(9-13(2,3)16-4)15-12-7-5-6-11(14)8-12/h5-8,10,15H,9H2,1-4H3
InChIKeyJPRXNTXXZRUSEV-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.44
Rot. Bonds5

About 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline

3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline (PubChem CID 43147068) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
PubChem CID43147068
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1cccc(F)c1
InChIInChI=1S/C13H20FNO/c1-10(9-13(2,3)16-4)15-12-7-5-6-11(14)8-12/h5-8,10,15H,9H2,1-4H3
InChIKeyJPRXNTXXZRUSEV-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The IUPAC name of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline (CID 43147068) is 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The canonical SMILES for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline is COC(C)(C)CC(C)Nc1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The InChIKey is JPRXNTXXZRUSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-10(9-13(2,3)16-4)15-12-7-5-6-11(14)8-12/h5-8,10,15H,9H2,1-4H3.
What are the key properties of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline has a molecular weight of 225.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline is sourced from PubChem (CID 43147068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).