4-chloro-3-fluoro-N-(3-methoxybutyl)aniline

C11H15ClFNO — CID 155312727

IUPAC4-chloro-3-fluoro-N-(3-methoxybutyl)aniline
SMILESCOC(C)CCNc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H15ClFNO/c1-8(15-2)5-6-14-9-3-4-10(12)11(13)7-9/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyGRJSWFOAQWDPAA-UHFFFAOYSA-N
MW231.70 g/mol
LogP3.32
Rot. Bonds5

About 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline

4-chloro-3-fluoro-N-(3-methoxybutyl)aniline (PubChem CID 155312727) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-(3-methoxybutyl)aniline
PubChem CID155312727
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name4-chloro-3-fluoro-N-(3-methoxybutyl)aniline
SMILESCOC(C)CCNc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H15ClFNO/c1-8(15-2)5-6-14-9-3-4-10(12)11(13)7-9/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyGRJSWFOAQWDPAA-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline?
The IUPAC name of 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline (CID 155312727) is 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline.
What is the SMILES notation for 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline?
The canonical SMILES for 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline is COC(C)CCNc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline?
The InChIKey is GRJSWFOAQWDPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-8(15-2)5-6-14-9-3-4-10(12)11(13)7-9/h3-4,7-8,14H,5-6H2,1-2H3.
What are the key properties of 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline?
4-chloro-3-fluoro-N-(3-methoxybutyl)aniline has a molecular weight of 231.70 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-(3-methoxybutyl)aniline is sourced from PubChem (CID 155312727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).