3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline

C16H17BrFNO — CID 114830578

IUPAC3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H17BrFNO/c1-11(7-12-3-5-14(18)6-4-12)19-15-8-13(17)9-16(10-15)20-2/h3-6,8-11,19H,7H2,1-2H3
InChIKeyLHLYXJBQLCGGRB-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.64
Rot. Bonds5

About 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline

3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline (PubChem CID 114830578) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline
PubChem CID114830578
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H17BrFNO/c1-11(7-12-3-5-14(18)6-4-12)19-15-8-13(17)9-16(10-15)20-2/h3-6,8-11,19H,7H2,1-2H3
InChIKeyLHLYXJBQLCGGRB-UHFFFAOYSA-N
XLogP4.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylaniline
CID 107582160
N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115916812
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
5-bromo-N-[1-(4-fluorophenyl)propan-2-yl]pyridin-3-amine
CID 113243712
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453
3-bromo-5-methoxy-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 82858303
4-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]aniline
CID 43508755
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine
CID 112647737
3-bromo-5-methoxy-N-octan-2-ylaniline
CID 82857926
3-bromo-5-methoxy-N-nonan-2-ylaniline
CID 82857292
2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol
CID 82857306

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline (CID 114830578) is 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline is COc1cc(Br)cc(NC(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline?
The InChIKey is LHLYXJBQLCGGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(7-12-3-5-14(18)6-4-12)19-15-8-13(17)9-16(10-15)20-2/h3-6,8-11,19H,7H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline?
3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline has a molecular weight of 338.22 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline is sourced from PubChem (CID 114830578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).