4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline

C11H10BrF2NO — CID 162389403

IUPAC4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline
SMILESC=C(/C=C/F)Nc1cc(F)c(Br)cc1OC
InChIInChI=1S/C11H10BrF2NO/c1-7(3-4-13)15-10-6-9(14)8(12)5-11(10)16-2/h3-6,15H,1H2,2H3/b4-3+
InChIKeyOCWDQGWREUTSCX-ONEGZZNKSA-N
MW290.11 g/mol
LogP4.01
Rot. Bonds4

About 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline

4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline (PubChem CID 162389403) has the molecular formula C11H10BrF2NO and a molecular weight of 290.11 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline
PubChem CID162389403
Molecular FormulaC11H10BrF2NO
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline
SMILESC=C(/C=C/F)Nc1cc(F)c(Br)cc1OC
InChIInChI=1S/C11H10BrF2NO/c1-7(3-4-13)15-10-6-9(14)8(12)5-11(10)16-2/h3-6,15H,1H2,2H3/b4-3+
InChIKeyOCWDQGWREUTSCX-ONEGZZNKSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
4-bromo-5-fluoro-2-methoxyphenol;formaldehyde
CID 174569223
1-bromo-2,4-difluoro-5-methoxybenzene;1,5-dibromo-2,4-difluorobenzene
CID 160948339
2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile
CID 84809487
sodium;4-bromo-5-fluoro-2-methoxyaniline;hydride
CID 175500910
N-(4-bromo-2,5-difluorophenyl)-2-methoxy-5-methylbenzamide
CID 103842569
4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
CID 66111706
N-(4-bromo-2,5-difluorophenyl)-3-methoxythiophene-2-carboxamide
CID 113330149
1-(4-bromo-5-fluoro-2-methoxyphenyl)cyclopropan-1-ol
CID 84806667
1-bromo-4-ethoxy-2-fluoro-5-methoxybenzene
CID 69098703
N-(5-bromo-4-fluoro-2-methylphenyl)-3-methoxy-4-methylbenzamide
CID 103274645

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline?
The IUPAC name of 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline (CID 162389403) is 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline.
What is the SMILES notation for 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline?
The canonical SMILES for 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline is C=C(/C=C/F)Nc1cc(F)c(Br)cc1OC.
What is the InChIKey of 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline?
The InChIKey is OCWDQGWREUTSCX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10BrF2NO/c1-7(3-4-13)15-10-6-9(14)8(12)5-11(10)16-2/h3-6,15H,1H2,2H3/b4-3+.
What are the key properties of 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline?
4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline has a molecular weight of 290.11 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-[(3E)-4-fluorobuta-1,3-dien-2-yl]-2-methoxyaniline is sourced from PubChem (CID 162389403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).