4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline

C16H17BrFNO — CID 63449460

IUPAC4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1NC(C)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFNO/c1-10-8-13(17)9-15(20-3)16(10)19-11(2)12-4-6-14(18)7-5-12/h4-9,11,19H,1-3H3
InChIKeyIUDNQUOZRKYIHF-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.08
Rot. Bonds4

About 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline

4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline (PubChem CID 63449460) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline
PubChem CID63449460
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1NC(C)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFNO/c1-10-8-13(17)9-15(20-3)16(10)19-11(2)12-4-6-14(18)7-5-12/h4-9,11,19H,1-3H3
InChIKeyIUDNQUOZRKYIHF-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline?
The IUPAC name of 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline (CID 63449460) is 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline.
What is the SMILES notation for 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline?
The canonical SMILES for 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline is COc1cc(Br)cc(C)c1NC(C)c1ccc(F)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline?
The InChIKey is IUDNQUOZRKYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-10-8-13(17)9-15(20-3)16(10)19-11(2)12-4-6-14(18)7-5-12/h4-9,11,19H,1-3H3.
What are the key properties of 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline?
4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline has a molecular weight of 338.22 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxy-6-methylaniline is sourced from PubChem (CID 63449460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).