[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol

C21H23BrF3NO2 — CID 168904618

IUPAC[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
SMILESCC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CO)c1Br
InChIInChI=1S/C21H23BrF3NO2/c1-5-13(2)11-26(4)20-14(3)18(10-16(12-27)19(20)22)15-6-8-17(9-7-15)28-21(23,24)25/h6-11,27H,5,12H2,1-4H3/b13-11+
InChIKeyVOASHONQVBAPCB-ACCUITESSA-N
MW458.32 g/mol
LogP6.57
Rot. Bonds6

About [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol

[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol (PubChem CID 168904618) has the molecular formula C21H23BrF3NO2 and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
PubChem CID168904618
Molecular FormulaC21H23BrF3NO2
Molecular Weight458.32 g/mol
Exact Mass457.09
IUPAC Name[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
SMILESCC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CO)c1Br
InChIInChI=1S/C21H23BrF3NO2/c1-5-13(2)11-26(4)20-14(3)18(10-16(12-27)19(20)22)15-6-8-17(9-7-15)28-21(23,24)25/h6-11,27H,5,12H2,1-4H3/b13-11+
InChIKeyVOASHONQVBAPCB-ACCUITESSA-N
XLogP6.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905512
(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide
CID 168905465
N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905023
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
CID 168905590
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
CID 168904656
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 168905645
tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905080
[2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methanol
CID 118807199

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol?
The IUPAC name of [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol (CID 168904618) is [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol.
What is the SMILES notation for [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol?
The canonical SMILES for [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol is CC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CO)c1Br.
What is the InChIKey of [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol?
The InChIKey is VOASHONQVBAPCB-ACCUITESSA-N. The full InChI is InChI=1S/C21H23BrF3NO2/c1-5-13(2)11-26(4)20-14(3)18(10-16(12-27)19(20)22)15-6-8-17(9-7-15)28-21(23,24)25/h6-11,27H,5,12H2,1-4H3/b13-11+.
What are the key properties of [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol?
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol has a molecular weight of 458.32 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol is sourced from PubChem (CID 168904618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).