8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine

C18H15BrF3NO2 — CID 168905574

IUPAC8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine
SMILESCCC1=COc2c(Br)c(N)cc(-c3ccc(OC(F)(F)F)cc3)c2C1
InChIInChI=1S/C18H15BrF3NO2/c1-2-10-7-14-13(8-15(23)16(19)17(14)24-9-10)11-3-5-12(6-4-11)25-18(20,21)22/h3-6,8-9H,2,7,23H2,1H3
InChIKeyWKNCGKFYSFRPIR-UHFFFAOYSA-N
MW414.22 g/mol
LogP5.83
Rot. Bonds3

About 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine

8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine (PubChem CID 168905574) has the molecular formula C18H15BrF3NO2 and a molecular weight of 414.22 g/mol. Its IUPAC name is 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine.

Molecular Properties

Compound Name8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine
PubChem CID168905574
Molecular FormulaC18H15BrF3NO2
Molecular Weight414.22 g/mol
Exact Mass413.02
IUPAC Name8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine
SMILESCCC1=COc2c(Br)c(N)cc(-c3ccc(OC(F)(F)F)cc3)c2C1
InChIInChI=1S/C18H15BrF3NO2/c1-2-10-7-14-13(8-15(23)16(19)17(14)24-9-10)11-3-5-12(6-4-11)25-18(20,21)22/h3-6,8-9H,2,7,23H2,1H3
InChIKeyWKNCGKFYSFRPIR-UHFFFAOYSA-N
XLogP5.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.22
LogP ≤ 55.83
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

2,7-diamino-4-(3-bromo-4-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 2838727
2-Bromo-3-but-2-ynoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]aniline
CID 168904669
2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline
CID 168904957
3-Methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane
CID 168905203
2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905253
4-Methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905598
2-Bromo-4-(4-fluorophenyl)-5-methoxyaniline
CID 168965016
2-Bromo-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 169942647
4-[(2-Bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117051
3-(2-Bromo-4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 82995619
3-[2-Bromo-4-(trifluoromethyl)phenoxy]-4-methylaniline
CID 115511829
3-Methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905204

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine?
The IUPAC name of 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine (CID 168905574) is 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine.
What is the SMILES notation for 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine?
The canonical SMILES for 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine is CCC1=COc2c(Br)c(N)cc(-c3ccc(OC(F)(F)F)cc3)c2C1.
What is the InChIKey of 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine?
The InChIKey is WKNCGKFYSFRPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO2/c1-2-10-7-14-13(8-15(23)16(19)17(14)24-9-10)11-3-5-12(6-4-11)25-18(20,21)22/h3-6,8-9H,2,7,23H2,1H3.
What are the key properties of 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine?
8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine has a molecular weight of 414.22 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine is sourced from PubChem (CID 168905574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).