[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium

C15H16F3N2+ — CID 143526238

IUPAC[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium
SMILES[NH3+][C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9,14,20H,10,19H2/p+1/t14-/m1/s1
InChIKeyYISGJQBEIQBTJK-CQSZACIVSA-O
MW281.30 g/mol
LogP2.74
Rot. Bonds4

About [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium

[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 143526238) has the molecular formula C15H16F3N2+ and a molecular weight of 281.30 g/mol. Its IUPAC name is [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID143526238
Molecular FormulaC15H16F3N2+
Molecular Weight281.30 g/mol
Exact Mass281.13
IUPAC Name[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium
SMILES[NH3+][C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9,14,20H,10,19H2/p+1/t14-/m1/s1
InChIKeyYISGJQBEIQBTJK-CQSZACIVSA-O
XLogP2.74
TPSA39.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
[1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hydrazine
CID 105195282
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 65315346
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 10685271
N-methyl-1-phenylmethanamine;N-methyl-4-(trifluoromethyl)aniline
CID 143206265
(2R,3S)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 15364761
2-(benzylamino)-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 113268835
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
N-[(4-chlorophenyl)methyl]-2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylamino]acetamide
CID 68967185
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625

Frequently Asked Questions

What is the IUPAC name of [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium (CID 143526238) is [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium is [NH3+][C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is YISGJQBEIQBTJK-CQSZACIVSA-O. The full InChI is InChI=1S/C15H15F3N2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9,14,20H,10,19H2/p+1/t14-/m1/s1.
What are the key properties of [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium?
[(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 281.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(benzylamino)-[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 143526238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).