5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline

C13H19ClFNO — CID 43438228

IUPAC5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H19ClFNO/c1-9(8-13(2,3)17-4)16-12-7-10(14)5-6-11(12)15/h5-7,9,16H,8H2,1-4H3
InChIKeyXGHLVPKHVRDYEJ-UHFFFAOYSA-N
MW259.75 g/mol
LogP4.09
Rot. Bonds5

About 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline

5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline (PubChem CID 43438228) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
PubChem CID43438228
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H19ClFNO/c1-9(8-13(2,3)17-4)16-12-7-10(14)5-6-11(12)15/h5-7,9,16H,8H2,1-4H3
InChIKeyXGHLVPKHVRDYEJ-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The IUPAC name of 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline (CID 43438228) is 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline.
What is the SMILES notation for 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The canonical SMILES for 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline is COC(C)(C)CC(C)Nc1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The InChIKey is XGHLVPKHVRDYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-9(8-13(2,3)17-4)16-12-7-10(14)5-6-11(12)15/h5-7,9,16H,8H2,1-4H3.
What are the key properties of 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline has a molecular weight of 259.75 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline is sourced from PubChem (CID 43438228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).