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

C18H13BrF9N — CID 91290612

IUPACN-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline
SMILESCc1cc(Br)c(CN(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C18H13BrF9N/c1-9-3-15(19)10(4-14(9)18(26,27)28)8-29(2)13-6-11(16(20,21)22)5-12(7-13)17(23,24)25/h3-7H,8H2,1-2H3
InChIKeyBZVYAMMZLCONNP-UHFFFAOYSA-N
MW494.20 g/mol
LogP7.45
Rot. Bonds3

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

N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline (PubChem CID 91290612) has the molecular formula C18H13BrF9N and a molecular weight of 494.20 g/mol. Its IUPAC name is N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline
PubChem CID91290612
Molecular FormulaC18H13BrF9N
Molecular Weight494.20 g/mol
Exact Mass493.01
IUPAC NameN-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline
SMILESCc1cc(Br)c(CN(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C18H13BrF9N/c1-9-3-15(19)10(4-14(9)18(26,27)28)8-29(2)13-6-11(16(20,21)22)5-12(7-13)17(23,24)25/h3-7H,8H2,1-2H3
InChIKeyBZVYAMMZLCONNP-UHFFFAOYSA-N
XLogP7.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.20
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline (CID 91290612) is N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline is Cc1cc(Br)c(CN(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline?
The InChIKey is BZVYAMMZLCONNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF9N/c1-9-3-15(19)10(4-14(9)18(26,27)28)8-29(2)13-6-11(16(20,21)22)5-12(7-13)17(23,24)25/h3-7H,8H2,1-2H3.
What are the key properties of N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline?
N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline has a molecular weight of 494.20 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 91290612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).