2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline

C21H24BrF2NO — CID 168904957

IUPAC2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline
SMILESCC/C(C)=C/Oc1c(C)c(-c2ccc(C(C)(F)F)cc2)cc(NC)c1Br
InChIInChI=1S/C21H24BrF2NO/c1-6-13(2)12-26-20-14(3)17(11-18(25-5)19(20)22)15-7-9-16(10-8-15)21(4,23)24/h7-12,25H,6H2,1-5H3/b13-12+
InChIKeyXWNTZOVRGLJQHM-OUKQBFOZSA-N
MW424.33 g/mol
LogP7.27
Rot. Bonds6

About 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline

2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline (PubChem CID 168904957) has the molecular formula C21H24BrF2NO and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline.

Molecular Properties

Compound Name2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline
PubChem CID168904957
Molecular FormulaC21H24BrF2NO
Molecular Weight424.33 g/mol
Exact Mass423.10
IUPAC Name2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline
SMILESCC/C(C)=C/Oc1c(C)c(-c2ccc(C(C)(F)F)cc2)cc(NC)c1Br
InChIInChI=1S/C21H24BrF2NO/c1-6-13(2)12-26-20-14(3)17(11-18(25-5)19(20)22)15-7-9-16(10-8-15)21(4,23)24/h7-12,25H,6H2,1-5H3/b13-12+
InChIKeyXWNTZOVRGLJQHM-OUKQBFOZSA-N
XLogP7.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-3-but-2-ynoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]aniline
CID 168904669
2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905253
8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine
CID 168905574
2-Bromo-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 169942647
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 43761921
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxy-4-(trifluoromethyl)aniline
CID 167769861
2-bromo-N-(4-methoxy-2,5-dimethylbenzyl)-4-methylaniline
CID 791601
2-bromo-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 43757713
2-bromo-5-methoxy-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 65510594
2-bromo-N-[1-(2-methoxy-4-methylphenyl)ethyl]-5-methylaniline
CID 82760914
4-bromo-3-methoxy-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 82859875
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-methylaniline
CID 116962425

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline?
The IUPAC name of 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline (CID 168904957) is 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline.
What is the SMILES notation for 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline?
The canonical SMILES for 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline is CC/C(C)=C/Oc1c(C)c(-c2ccc(C(C)(F)F)cc2)cc(NC)c1Br.
What is the InChIKey of 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline?
The InChIKey is XWNTZOVRGLJQHM-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H24BrF2NO/c1-6-13(2)12-26-20-14(3)17(11-18(25-5)19(20)22)15-7-9-16(10-8-15)21(4,23)24/h7-12,25H,6H2,1-5H3/b13-12+.
What are the key properties of 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline?
2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline has a molecular weight of 424.33 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline is sourced from PubChem (CID 168904957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).