3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline

C24H21BrF5NO2 — CID 171756742

IUPAC3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(C(F)(F)F)c(Br)c2F)cc1
InChIInChI=1S/C24H21BrF5NO2/c1-14-19(24(28,29)30)20(25)22(27)23(21(14)26)31(12-15-4-8-17(32-2)9-5-15)13-16-6-10-18(33-3)11-7-16/h4-11H,12-13H2,1-3H3
InChIKeyAASAVRAZAWHBCS-UHFFFAOYSA-N
MW530.33 g/mol
LogP7.28
Rot. Bonds7

About 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline

3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 171756742) has the molecular formula C24H21BrF5NO2 and a molecular weight of 530.33 g/mol. Its IUPAC name is 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
PubChem CID171756742
Molecular FormulaC24H21BrF5NO2
Molecular Weight530.33 g/mol
Exact Mass529.07
IUPAC Name3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(C(F)(F)F)c(Br)c2F)cc1
InChIInChI=1S/C24H21BrF5NO2/c1-14-19(24(28,29)30)20(25)22(27)23(21(14)26)31(12-15-4-8-17(32-2)9-5-15)13-16-6-10-18(33-3)11-7-16/h4-11H,12-13H2,1-3H3
InChIKeyAASAVRAZAWHBCS-UHFFFAOYSA-N
XLogP7.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.33
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline
CID 170357152
2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde
CID 170357064
3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 170907615
6-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 172607469
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978
CID 170594396
CID 170594396
N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)-6-trimethylstannylpyrimidin-2-amine
CID 171756751
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164875848
6-(2,4-dichloro-8-fluoropyrido[4,3-d]pyrimidin-7-yl)-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166453927
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline (CID 171756742) is 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(C(F)(F)F)c(Br)c2F)cc1.
What is the InChIKey of 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is AASAVRAZAWHBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF5NO2/c1-14-19(24(28,29)30)20(25)22(27)23(21(14)26)31(12-15-4-8-17(32-2)9-5-15)13-16-6-10-18(33-3)11-7-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?
3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 530.33 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 171756742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).