2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline

C16H17BrFNO — CID 43772548

IUPAC2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
SMILESCOc1cc(C)ccc1C(C)Nc1ccc(F)cc1Br
InChIInChI=1S/C16H17BrFNO/c1-10-4-6-13(16(8-10)20-3)11(2)19-15-7-5-12(18)9-14(15)17/h4-9,11,19H,1-3H3
InChIKeyKCILCCYMLJHNGN-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.08
Rot. Bonds4

About 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline

2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline (PubChem CID 43772548) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
PubChem CID43772548
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
SMILESCOc1cc(C)ccc1C(C)Nc1ccc(F)cc1Br
InChIInChI=1S/C16H17BrFNO/c1-10-4-6-13(16(8-10)20-3)11(2)19-15-7-5-12(18)9-14(15)17/h4-9,11,19H,1-3H3
InChIKeyKCILCCYMLJHNGN-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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Related Compounds

2-bromo-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 43757713
2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline
CID 43119372
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
2-methoxy-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43757835
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-methylaniline
CID 43766137
2-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoroaniline
CID 43119409
2-bromo-N-[1-(2-ethoxyphenyl)ethyl]-4-fluoroaniline
CID 43119365
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
CID 43761125
2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43759088
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylaniline
CID 43755641
2,5-dichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 104726578
5-fluoro-2-[1-(4-fluoro-2-methoxyanilino)ethyl]phenol
CID 63069226

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline?
The IUPAC name of 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline (CID 43772548) is 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline is COc1cc(C)ccc1C(C)Nc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline?
The InChIKey is KCILCCYMLJHNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-10-4-6-13(16(8-10)20-3)11(2)19-15-7-5-12(18)9-14(15)17/h4-9,11,19H,1-3H3.
What are the key properties of 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline?
2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline 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 2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline is sourced from PubChem (CID 43772548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).