1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone

C16H15BrFNO2 — CID 114345665

IUPAC1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(N)c1OCc1ccc(F)cc1C
InChIInChI=1S/C16H15BrFNO2/c1-9-5-13(18)4-3-11(9)8-21-16-14(10(2)20)6-12(17)7-15(16)19/h3-7H,8,19H2,1-2H3
InChIKeyPTAJIMTYGJYWKV-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.26
Rot. Bonds4

About 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone

1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone (PubChem CID 114345665) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone
PubChem CID114345665
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(N)c1OCc1ccc(F)cc1C
InChIInChI=1S/C16H15BrFNO2/c1-9-5-13(18)4-3-11(9)8-21-16-14(10(2)20)6-12(17)7-15(16)19/h3-7H,8,19H2,1-2H3
InChIKeyPTAJIMTYGJYWKV-UHFFFAOYSA-N
XLogP4.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylaniline
CID 102615064
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone
CID 116541394
1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541361
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873911
2-(2-acetyl-6-amino-4-bromophenoxy)-N-carbamoylacetamide
CID 116541385
5-bromo-4-fluoro-2-[(4-fluoro-2-methylphenyl)methoxy]aniline
CID 103483039
4-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzamide
CID 106955505
2-amino-6-[(4-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107341632
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid
CID 115460531

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone (CID 114345665) is 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone is CC(=O)c1cc(Br)cc(N)c1OCc1ccc(F)cc1C.
What is the InChIKey of 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone?
The InChIKey is PTAJIMTYGJYWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-9-5-13(18)4-3-11(9)8-21-16-14(10(2)20)6-12(17)7-15(16)19/h3-7H,8,19H2,1-2H3.
What are the key properties of 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone?
1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone has a molecular weight of 352.20 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 114345665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).