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

C26H27BrFNO3 — CID 170356892

IUPAC5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline
SMILESCOC=C(C)c1cc(F)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C26H27BrFNO3/c1-18(17-30-2)23-13-25(28)26(14-24(23)27)29(15-19-5-9-21(31-3)10-6-19)16-20-7-11-22(32-4)12-8-20/h5-14,17H,15-16H2,1-4H3
InChIKeyICERMVWNIBLSHO-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.82
Rot. Bonds9

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

5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline (PubChem CID 170356892) has the molecular formula C26H27BrFNO3 and a molecular weight of 500.41 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline
PubChem CID170356892
Molecular FormulaC26H27BrFNO3
Molecular Weight500.41 g/mol
Exact Mass499.12
IUPAC Name5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline
SMILESCOC=C(C)c1cc(F)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C26H27BrFNO3/c1-18(17-30-2)23-13-25(28)26(14-24(23)27)29(15-19-5-9-21(31-3)10-6-19)16-20-7-11-22(32-4)12-8-20/h5-14,17H,15-16H2,1-4H3
InChIKeyICERMVWNIBLSHO-UHFFFAOYSA-N
XLogP6.82
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
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
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
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline
CID 170594359
1-[3-fluoro-4-[(4-methoxyphenyl)methyl-methylamino]phenyl]ethanol
CID 61417600
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-sulfanylbenzamide
CID 107024323
3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 170907615
N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine
CID 171619528

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline?
The IUPAC name of 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline (CID 170356892) is 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline?
The canonical SMILES for 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline is COC=C(C)c1cc(F)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline?
The InChIKey is ICERMVWNIBLSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFNO3/c1-18(17-30-2)23-13-25(28)26(14-24(23)27)29(15-19-5-9-21(31-3)10-6-19)16-20-7-11-22(32-4)12-8-20/h5-14,17H,15-16H2,1-4H3.
What are the key properties of 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline?
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline has a molecular weight of 500.41 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline is sourced from PubChem (CID 170356892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).