(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone

C15H12BrF2NO2 — CID 104662551

IUPAC(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc(F)c(F)cc2N)cc1Br
InChIInChI=1S/C15H12BrF2NO2/c1-2-21-14-4-3-8(5-10(14)16)15(20)9-6-11(17)12(18)7-13(9)19/h3-7H,2,19H2,1H3
InChIKeyANWMUFHOTXRTLR-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.94
Rot. Bonds4

About (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone

(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone (PubChem CID 104662551) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
PubChem CID104662551
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc(F)c(F)cc2N)cc1Br
InChIInChI=1S/C15H12BrF2NO2/c1-2-21-14-4-3-8(5-10(14)16)15(20)9-6-11(17)12(18)7-13(9)19/h3-7H,2,19H2,1H3
InChIKeyANWMUFHOTXRTLR-UHFFFAOYSA-N
XLogP3.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-fluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662550
(3-bromo-4-ethoxyphenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 104656857
(3-bromo-4-ethoxyphenyl)-(2-bromo-3-fluorophenyl)methanone
CID 104656856
(3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662561
(3-bromo-4-ethoxyphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 104656819
(3-bromo-4-ethoxyphenyl)-(3-fluorophenyl)methanone
CID 104656786
(3-bromo-2-chlorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104656941
(3-bromo-4-ethoxyphenyl)-(3-chloro-2-methylphenyl)methanone
CID 107096226
(3-amino-4,5-dichlorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662563
(3-bromo-4-ethoxyphenyl)-(2,5-dimethylphenyl)methanone
CID 104656758
(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methanone
CID 104656850
(3,4-diethoxyphenyl)-(2-fluorophenyl)methanone
CID 43337653

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone?
The IUPAC name of (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone (CID 104662551) is (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone.
What is the SMILES notation for (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone?
The canonical SMILES for (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2cc(F)c(F)cc2N)cc1Br.
What is the InChIKey of (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone?
The InChIKey is ANWMUFHOTXRTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c1-2-21-14-4-3-8(5-10(14)16)15(20)9-6-11(17)12(18)7-13(9)19/h3-7H,2,19H2,1H3.
What are the key properties of (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone?
(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone has a molecular weight of 356.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone is sourced from PubChem (CID 104662551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).