(3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide

C18H15BrF9NO — CID 21301190

IUPAC(3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide
SMILESOC(C[NH+](Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F.[Br-]
InChIInChI=1S/C18H14F9NO.BrH/c19-16(20,21)12-4-1-3-11(7-12)9-28(10-15(29)18(25,26)27)14-6-2-5-13(8-14)17(22,23)24;/h1-8,15,29H,9-10H2;1H
InChIKeyLADNXQPPOSSQOT-UHFFFAOYSA-N
MW512.21 g/mol
LogP1.37
Rot. Bonds5

About (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide

(3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide (PubChem CID 21301190) has the molecular formula C18H15BrF9NO and a molecular weight of 512.21 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide
PubChem CID21301190
Molecular FormulaC18H15BrF9NO
Molecular Weight512.21 g/mol
Exact Mass511.02
IUPAC Name(3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide
SMILESOC(C[NH+](Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F.[Br-]
InChIInChI=1S/C18H14F9NO.BrH/c19-16(20,21)12-4-1-3-11(7-12)9-28(10-15(29)18(25,26)27)14-6-2-5-13(8-14)17(22,23)24;/h1-8,15,29H,9-10H2;1H
InChIKeyLADNXQPPOSSQOT-UHFFFAOYSA-N
XLogP1.37
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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1,1,1-Trifluoro-3-(m-tolyl(3-(trifluoromethyl)benzyl)amino)propan-2-ol
CID 11810932
1,1,1-Trifluoro-3-((3-(trifluoromethyl)benzyl)(3-(trifluoromethyl)phenyl)amino)propan-2-ol
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1,1,1-Trifluoro-3-((3-fluorophenyl)(3-(trifluoromethyl)benzyl)amino)propan-2-ol
CID 9970068
3-(Benzyl(3-fluorophenyl)amino)-1,1,1-trifluoropropan-2-ol
CID 10805120
N-Benzyl-3,5-bis(trifluoromethyl)aniline
CID 13339998
2,2'-((3-(Trifluoromethyl)phenyl)azanediyl)diethanol
CID 266153
2-((4-Amino-2-(trifluoromethyl)phenyl)amino)ethanol
CID 14473049
2-((4-(Trifluoromethyl)phenyl)amino)ethan-1-ol
CID 28575735
1,1,1-Trifluoro-3-(phenyl(3-(trifluoromethyl)benzyl)amino)propan-2-ol
CID 10498920
1,1,1-Trifluoro-3-((3-fluorophenyl)(2-(trifluoromethyl)benzyl)amino)propan-2-ol
CID 10619814

Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide?
The IUPAC name of (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide (CID 21301190) is (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide.
What is the SMILES notation for (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide?
The canonical SMILES for (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide is OC(C[NH+](Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F.[Br-].
What is the InChIKey of (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide?
The InChIKey is LADNXQPPOSSQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9NO.BrH/c19-16(20,21)12-4-1-3-11(7-12)9-28(10-15(29)18(25,26)27)14-6-2-5-13(8-14)17(22,23)24;/h1-8,15,29H,9-10H2;1H.
What are the key properties of (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide?
(3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide has a molecular weight of 512.21 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-hydroxypropyl)-[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide is sourced from PubChem (CID 21301190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).