5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline

C24H23BrF3NO2 — CID 170357137

IUPAC5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)c(C(C)(F)F)cc2F)cc1
InChIInChI=1S/C24H23BrF3NO2/c1-24(27,28)20-12-22(26)23(13-21(20)25)29(14-16-4-8-18(30-2)9-5-16)15-17-6-10-19(31-3)11-7-17/h4-13H,14-15H2,1-3H3
InChIKeyOMBJPTBJBSUWAB-UHFFFAOYSA-N
MW494.35 g/mol
LogP6.92
Rot. Bonds8

About 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline

5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline (PubChem CID 170357137) has the molecular formula C24H23BrF3NO2 and a molecular weight of 494.35 g/mol. Its IUPAC name is 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
PubChem CID170357137
Molecular FormulaC24H23BrF3NO2
Molecular Weight494.35 g/mol
Exact Mass493.09
IUPAC Name5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)c(C(C)(F)F)cc2F)cc1
InChIInChI=1S/C24H23BrF3NO2/c1-24(27,28)20-12-22(26)23(13-21(20)25)29(14-16-4-8-18(30-2)9-5-16)15-17-6-10-19(31-3)11-7-17/h4-13H,14-15H2,1-3H3
InChIKeyOMBJPTBJBSUWAB-UHFFFAOYSA-N
XLogP6.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline
CID 170356892
4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline
CID 170594359
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237
3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 170907615
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine
CID 176695054
2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene
CID 143059418
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
CID 171756742
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164875848

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline (CID 170357137) is 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)c(C(C)(F)F)cc2F)cc1.
What is the InChIKey of 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline?
The InChIKey is OMBJPTBJBSUWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3NO2/c1-24(27,28)20-12-22(26)23(13-21(20)25)29(14-16-4-8-18(30-2)9-5-16)15-17-6-10-19(31-3)11-7-17/h4-13H,14-15H2,1-3H3.
What are the key properties of 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline?
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline has a molecular weight of 494.35 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 170357137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).