N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline

C17H19BrFNO — CID 82964942

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline
SMILESCCOc1cc(C)ccc1NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNO/c1-4-21-17-9-11(2)5-8-16(17)20-12(3)14-10-13(18)6-7-15(14)19/h5-10,12,20H,4H2,1-3H3
InChIKeyPESIIOBNLMQACT-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.47
Rot. Bonds5

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline (PubChem CID 82964942) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline
PubChem CID82964942
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline
SMILESCCOc1cc(C)ccc1NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNO/c1-4-21-17-9-11(2)5-8-16(17)20-12(3)14-10-13(18)6-7-15(14)19/h5-10,12,20H,4H2,1-3H3
InChIKeyPESIIOBNLMQACT-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoro-4-methylaniline
CID 82964740
N-[1-(5-bromo-2-fluorophenyl)ethyl]-5-chloro-2-ethoxyaniline
CID 82963216
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
5-bromo-N-[1-(2-ethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555338
4-bromo-N-[1-(2-ethoxyphenyl)ethyl]-2-methylaniline
CID 43100277
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-4-methylaniline
CID 82963042
2-ethoxy-N-(1-methoxypropan-2-yl)-4-methylaniline
CID 62535868
N-[1-(2,4-dibromophenyl)ethyl]-2-ethoxyaniline
CID 60781271
2-ethoxy-4-fluoro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43787964
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline
CID 82962732
2-ethoxy-N-[1-(4-fluorophenyl)propyl]-4-methylaniline
CID 63452945
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline (CID 82964942) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline is CCOc1cc(C)ccc1NC(C)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline?
The InChIKey is PESIIOBNLMQACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-4-21-17-9-11(2)5-8-16(17)20-12(3)14-10-13(18)6-7-15(14)19/h5-10,12,20H,4H2,1-3H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline has a molecular weight of 352.25 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline is sourced from PubChem (CID 82964942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).