[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium

C23H31F3NO+ — CID 10116329

IUPAC[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(C(F)(F)F)ccc1O)C(C)C
InChIInChI=1S/C23H30F3NO/c1-16(2)27(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(24,25)26)11-12-22(21)28/h6-12,15-17,20H,13-14H2,1-5H3/p+1/t20-/m1/s1
InChIKeyVOBUJVUBSVASEE-HXUWFJFHSA-O
MW394.50 g/mol
LogP6.20
Rot. Bonds7

About [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium

[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium (PubChem CID 10116329) has the molecular formula C23H31F3NO+ and a molecular weight of 394.50 g/mol. Its IUPAC name is [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
PubChem CID10116329
Molecular FormulaC23H31F3NO+
Molecular Weight394.50 g/mol
Exact Mass394.24
IUPAC Name[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(C(F)(F)F)ccc1O)C(C)C
InChIInChI=1S/C23H30F3NO/c1-16(2)27(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(24,25)26)11-12-22(21)28/h6-12,15-17,20H,13-14H2,1-5H3/p+1/t20-/m1/s1
InChIKeyVOBUJVUBSVASEE-HXUWFJFHSA-O
XLogP6.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium
CID 163771935
[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 20774440
2-(4-phenylpentyl)-4-(trifluoromethyl)phenol
CID 172602814
3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
CID 117335858
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,3-diphenylpropanamide
CID 166322824
2-hydroxy-2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetic acid
CID 117344139
[2-methyl-4-(trifluoromethyl)phenyl]-phenylmethanol
CID 102751287
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)phenol
CID 171258095
2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 10074968
4-hydroxy-3-(1-phenylhexyl)benzoic acid
CID 123966093
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-(1-phenylethyl)phenol
CID 71400293
2-[(1R)-3-(dimethylamino)-1-phenylpropyl]-4-methylphenol
CID 59775365

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The IUPAC name of [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium (CID 10116329) is [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium.
What is the SMILES notation for [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The canonical SMILES for [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium is CC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(C(F)(F)F)ccc1O)C(C)C.
What is the InChIKey of [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The InChIKey is VOBUJVUBSVASEE-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H30F3NO/c1-16(2)27(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(24,25)26)11-12-22(21)28/h6-12,15-17,20H,13-14H2,1-5H3/p+1/t20-/m1/s1.
What are the key properties of [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium has a molecular weight of 394.50 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 10116329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).