2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol

C16H17BrFNO2 — CID 82958995

IUPAC2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol
SMILESCCN(Cc1cc(Br)c(O)c(OC)c1)c1cccc(F)c1
InChIInChI=1S/C16H17BrFNO2/c1-3-19(13-6-4-5-12(18)9-13)10-11-7-14(17)16(20)15(8-11)21-2/h4-9,20H,3,10H2,1-2H3
InChIKeyZKFUTDNWIFAMHH-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.33
Rot. Bonds5

About 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol

2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol (PubChem CID 82958995) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol
PubChem CID82958995
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol
SMILESCCN(Cc1cc(Br)c(O)c(OC)c1)c1cccc(F)c1
InChIInChI=1S/C16H17BrFNO2/c1-3-19(13-6-4-5-12(18)9-13)10-11-7-14(17)16(20)15(8-11)21-2/h4-9,20H,3,10H2,1-2H3
InChIKeyZKFUTDNWIFAMHH-UHFFFAOYSA-N
XLogP4.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol (CID 82958995) is 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol is CCN(Cc1cc(Br)c(O)c(OC)c1)c1cccc(F)c1.
What is the InChIKey of 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol?
The InChIKey is ZKFUTDNWIFAMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-3-19(13-6-4-5-12(18)9-13)10-11-7-14(17)16(20)15(8-11)21-2/h4-9,20H,3,10H2,1-2H3.
What are the key properties of 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol?
2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol has a molecular weight of 354.22 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol is sourced from PubChem (CID 82958995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).