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

C23H21BrF2INO2 — CID 170357152

IUPAC3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(I)c(Br)c2F)cc1
InChIInChI=1S/C23H21BrF2INO2/c1-14-20(25)23(21(26)19(24)22(14)27)28(12-15-4-8-17(29-2)9-5-15)13-16-6-10-18(30-3)11-7-16/h4-11H,12-13H2,1-3H3
InChIKeyKRSAVBPMNDEBPI-UHFFFAOYSA-N
MW588.23 g/mol
LogP6.86
Rot. Bonds7

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

3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline (PubChem CID 170357152) has the molecular formula C23H21BrF2INO2 and a molecular weight of 588.23 g/mol. Its IUPAC name is 3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline
PubChem CID170357152
Molecular FormulaC23H21BrF2INO2
Molecular Weight588.23 g/mol
Exact Mass586.98
IUPAC Name3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(I)c(Br)c2F)cc1
InChIInChI=1S/C23H21BrF2INO2/c1-14-20(25)23(21(26)19(24)22(14)27)28(12-15-4-8-17(29-2)9-5-15)13-16-6-10-18(30-3)11-7-16/h4-11H,12-13H2,1-3H3
InChIKeyKRSAVBPMNDEBPI-UHFFFAOYSA-N
XLogP6.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.23
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
CID 171756742
2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde
CID 170357064
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 59548209
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
6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine
CID 176695054
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
5-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 133384195
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline?
The IUPAC name of 3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline (CID 170357152) is 3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline?
The canonical SMILES for 3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(I)c(Br)c2F)cc1.
What is the InChIKey of 3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline?
The InChIKey is KRSAVBPMNDEBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2INO2/c1-14-20(25)23(21(26)19(24)22(14)27)28(12-15-4-8-17(29-2)9-5-15)13-16-6-10-18(30-3)11-7-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline?
3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline has a molecular weight of 588.23 g/mol, XLogP of 6.86, 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-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline is sourced from PubChem (CID 170357152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).