methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride

C18H21ClF3N — CID 67944421

IUPACmethyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride
SMILESC[NH2+]CCC(Cc1ccc(C(F)(F)F)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C18H20F3N.ClH/c1-22-12-11-16(15-5-3-2-4-6-15)13-14-7-9-17(10-8-14)18(19,20)21;/h2-10,16,22H,11-13H2,1H3;1H
InChIKeyFWLUBAUAOOLPQV-UHFFFAOYSA-N
MW343.82 g/mol
LogP0.62
Rot. Bonds6

About methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride

methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride (PubChem CID 67944421) has the molecular formula C18H21ClF3N and a molecular weight of 343.82 g/mol. Its IUPAC name is methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride.

Molecular Properties

Compound Namemethyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride
PubChem CID67944421
Molecular FormulaC18H21ClF3N
Molecular Weight343.82 g/mol
Exact Mass343.13
IUPAC Namemethyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride
SMILESC[NH2+]CCC(Cc1ccc(C(F)(F)F)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C18H20F3N.ClH/c1-22-12-11-16(15-5-3-2-4-6-15)13-14-7-9-17(10-8-14)18(19,20)21;/h2-10,16,22H,11-13H2,1H3;1H
InChIKeyFWLUBAUAOOLPQV-UHFFFAOYSA-N
XLogP0.62
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
1-(2-methylsulfonyl-2-phenylethyl)-4-(trifluoromethyl)benzene
CID 173278005
(3S)-N-[(3S)-3-(3-fluoro-4-phenylphenyl)but-1-en-2-yl]-N-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]butan-1-amine
CID 89178462
2-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 79422480
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
1-chloro-4-[1-chloro-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79433390
(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
CID 101258013
[1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hydrazine
CID 105195282
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene
CID 79432715
(2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 146163800
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 18544546
1-(3-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 115823932

Frequently Asked Questions

What is the IUPAC name of methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride?
The IUPAC name of methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride (CID 67944421) is methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride.
What is the SMILES notation for methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride?
The canonical SMILES for methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride is C[NH2+]CCC(Cc1ccc(C(F)(F)F)cc1)c1ccccc1.[Cl-].
What is the InChIKey of methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride?
The InChIKey is FWLUBAUAOOLPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N.ClH/c1-22-12-11-16(15-5-3-2-4-6-15)13-14-7-9-17(10-8-14)18(19,20)21;/h2-10,16,22H,11-13H2,1H3;1H.
What are the key properties of methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride?
methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride has a molecular weight of 343.82 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]azanium chloride is sourced from PubChem (CID 67944421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).