3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline

C15H14BrClFNO — CID 43234020

IUPAC3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cccc(F)c1
InChIInChI=1S/C15H14BrClFNO/c1-2-20-15-13(16)7-11(17)8-14(15)19-9-10-4-3-5-12(18)6-10/h3-8,19H,2,9H2,1H3
InChIKeyNUGQVZUETURFOJ-UHFFFAOYSA-N
MW358.64 g/mol
LogP5.25
Rot. Bonds5

About 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline

3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline (PubChem CID 43234020) has the molecular formula C15H14BrClFNO and a molecular weight of 358.64 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
PubChem CID43234020
Molecular FormulaC15H14BrClFNO
Molecular Weight358.64 g/mol
Exact Mass356.99
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cccc(F)c1
InChIInChI=1S/C15H14BrClFNO/c1-2-20-15-13(16)7-11(17)8-14(15)19-9-10-4-3-5-12(18)6-10/h3-8,19H,2,9H2,1H3
InChIKeyNUGQVZUETURFOJ-UHFFFAOYSA-N
XLogP5.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline (CID 43234020) is 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline is CCOc1c(Br)cc(Cl)cc1NCc1cccc(F)c1.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline?
The InChIKey is NUGQVZUETURFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO/c1-2-20-15-13(16)7-11(17)8-14(15)19-9-10-4-3-5-12(18)6-10/h3-8,19H,2,9H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline?
3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline has a molecular weight of 358.64 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline is sourced from PubChem (CID 43234020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).