trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium

C18H22F3NO3S — CID 139267291

IUPACtrifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium
SMILESCC(c1ccc(-c2ccccc2)cc1)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H22N.CHF3O3S/c1-14(18(2,3)4)15-10-12-17(13-11-15)16-8-6-5-7-9-16;2-1(3,4)8(5,6)7/h5-14H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyCQHKBCUUBLKTPV-UHFFFAOYSA-M
MW389.44 g/mol
LogP4.17
Rot. Bonds3

About trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium

trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium (PubChem CID 139267291) has the molecular formula C18H22F3NO3S and a molecular weight of 389.44 g/mol. Its IUPAC name is trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium
PubChem CID139267291
Molecular FormulaC18H22F3NO3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Nametrifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium
SMILESCC(c1ccc(-c2ccccc2)cc1)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H22N.CHF3O3S/c1-14(18(2,3)4)15-10-12-17(13-11-15)16-8-6-5-7-9-16;2-1(3,4)8(5,6)7/h5-14H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyCQHKBCUUBLKTPV-UHFFFAOYSA-M
XLogP4.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
CID 71655815
1-(2-(Diphenylphosphino)phenyl)-N,N,N-trimethylmethanaminium trifluoromethanesulfonate
CID 56835718
N-[bis(4-methylphenyl)methyl]-N,N-dimethylamine
CID 11838799
4-(Dimethylamino)-1-phenyl-3,4-dihydronaphthalene-2-sulfonic acid
CID 40331
Phenethylamine, N-benzyl-alpha-methyl-m-trifluoromethyl-, methanesulfonate
CID 3046411
1-(2-Methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 71844491
N,N-dimethyl-2-[4-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]propan-2-amine;hydrochloride
CID 90675045
N-methyl-1-(4-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 134793994
N-methyl-1-(4-phenylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 134795231
1-[4-(3-fluorophenyl)phenyl]-N,N-dimethylmethanamine
CID 177647623
1-Tosyl-2-[4-(trifluoromethyl)phenyl]aziridine
CID 12174274
1-[Bis(4-fluorophenyl)methyl]-4-(methylsulfonyl)piperazine
CID 16645726

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium?
The IUPAC name of trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium (CID 139267291) is trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium.
What is the SMILES notation for trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium?
The canonical SMILES for trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium is CC(c1ccc(-c2ccccc2)cc1)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium?
The InChIKey is CQHKBCUUBLKTPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N.CHF3O3S/c1-14(18(2,3)4)15-10-12-17(13-11-15)16-8-6-5-7-9-16;2-1(3,4)8(5,6)7/h5-14H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium?
trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium has a molecular weight of 389.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trimethyl-[1-(4-phenylphenyl)ethyl]azanium is sourced from PubChem (CID 139267291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).