N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline

C33H27F10NO — CID 16657341

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C33H27F10NO/c1-19(2)27-15-28(30(45-3)16-29(27)34)26-10-9-22(31(35,36)37)13-21(26)18-44(25-7-5-4-6-8-25)17-20-11-23(32(38,39)40)14-24(12-20)33(41,42)43/h4-16,19H,17-18H2,1-3H3
InChIKeyJUHIPSJULKJHJG-UHFFFAOYSA-N
MW643.57 g/mol
LogP10.89
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 16657341) has the molecular formula C33H27F10NO and a molecular weight of 643.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID16657341
Molecular FormulaC33H27F10NO
Molecular Weight643.57 g/mol
Exact Mass643.19
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C33H27F10NO/c1-19(2)27-15-28(30(45-3)16-29(27)34)26-10-9-22(31(35,36)37)13-21(26)18-44(25-7-5-4-6-8-25)17-20-11-23(32(38,39)40)14-24(12-20)33(41,42)43/h4-16,19H,17-18H2,1-3H3
InChIKeyJUHIPSJULKJHJG-UHFFFAOYSA-N
XLogP10.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.57
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Methoxy-2,3-dimethylphenyl)methyl]-4-phenylpiperazine
CID 785690
1-[(4-Methoxy-2,5-dimethylphenyl)methyl]-4-phenylpiperazine
CID 1377111
4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,3-dimethylphenyl)methyl]-N,N-dimethylaniline
CID 2825071
4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethylaniline
CID 2825072
4-[[4-(dimethylamino)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]-N,N-dimethylaniline
CID 2825080
4-[[4-(difluoromethoxy)phenyl]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 2825081
Isoquinoline, 1,2,3,4-tetrahydro-6-methoxy-2-phenyl-1-(3-(trifluoromethyl)phenyl)-
CID 3024619
Isoquinoline, 1,2,3,4-tetrahydro-1-(4-fluorophenyl)-6-methoxy-2-phenyl-
CID 3024622
1,2-Bis(3-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3024628
Isoquinoline, 1,2,3,4-tetrahydro-1-(2-fluorophenyl)-6-methoxy-2-phenyl-
CID 3024732
Piperazine, 1-(2-(6-methoxy-2-naphthalenyl)propyl)-4-phenyl-
CID 3055315
Isoquinoline, 1,2,3,4-tetrahydro-1-(3-fluorophenyl)-6-methoxy-2-phenyl-, (+-)-
CID 13467513

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline (CID 16657341) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is JUHIPSJULKJHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F10NO/c1-19(2)27-15-28(30(45-3)16-29(27)34)26-10-9-22(31(35,36)37)13-21(26)18-44(25-7-5-4-6-8-25)17-20-11-23(32(38,39)40)14-24(12-20)33(41,42)43/h4-16,19H,17-18H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 643.57 g/mol, XLogP of 10.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 16657341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).