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

C13H19ClFNO — CID 43147248

IUPAC3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNO/c1-9(8-13(2,3)17-4)16-11-7-5-6-10(14)12(11)15/h5-7,9,16H,8H2,1-4H3
InChIKeyZGGVITBFKVMESK-UHFFFAOYSA-N
MW259.75 g/mol
LogP4.09
Rot. Bonds5

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

3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline (PubChem CID 43147248) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
PubChem CID43147248
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNO/c1-9(8-13(2,3)17-4)16-11-7-5-6-10(14)12(11)15/h5-7,9,16H,8H2,1-4H3
InChIKeyZGGVITBFKVMESK-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 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The IUPAC name of 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline (CID 43147248) is 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline is COC(C)(C)CC(C)Nc1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The InChIKey is ZGGVITBFKVMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-9(8-13(2,3)17-4)16-11-7-5-6-10(14)12(11)15/h5-7,9,16H,8H2,1-4H3.
What are the key properties of 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
3-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 3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline is sourced from PubChem (CID 43147248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).