[2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium

C11H16F2NO2+ — CID 134849907

IUPAC[2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium
SMILESCc1ccc(C([NH3+])C(F)(F)C(C)(O)O)cc1
InChIInChI=1S/C11H15F2NO2/c1-7-3-5-8(6-4-7)9(14)11(12,13)10(2,15)16/h3-6,9,15-16H,14H2,1-2H3/p+1
InChIKeyFAFBOAZESBBVSS-UHFFFAOYSA-O
MW232.25 g/mol
LogP0.61
Rot. Bonds3

About [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium

[2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium (PubChem CID 134849907) has the molecular formula C11H16F2NO2+ and a molecular weight of 232.25 g/mol. Its IUPAC name is [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium.

Molecular Properties

Compound Name[2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium
PubChem CID134849907
Molecular FormulaC11H16F2NO2+
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name[2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium
SMILESCc1ccc(C([NH3+])C(F)(F)C(C)(O)O)cc1
InChIInChI=1S/C11H15F2NO2/c1-7-3-5-8(6-4-7)9(14)11(12,13)10(2,15)16/h3-6,9,15-16H,14H2,1-2H3/p+1
InChIKeyFAFBOAZESBBVSS-UHFFFAOYSA-O
XLogP0.61
TPSA68.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-2,2-dimethyl-3-phenylpropan-1-ol
CID 10103748
4-Amino-2-methyl-4-phenylbutan-2-ol
CID 26748
3-Amino-3-(4-Trifluoromethylphenyl)-Propionic Acid
CID 2766029
3-Amino-3-(3-(trifluoromethyl)phenyl)propan-1-ol
CID 2766214
(s)-3-Amino-3-(4-(trifluoromethyl)phenyl)propanoic acid
CID 1482755
1-Amino-2-methyl-1-phenylpropan-2-ol
CID 436484
(3S)-3-amino-2,2-dimethyl-3-phenylpropan-1-ol >99% e.e.
CID 10012504
2-Amino-2-[4-(trifluoromethyl)phenyl]ethan-1-ol hydrochloride
CID 69163306
(3R)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid hydrochloride
CID 122603832
1-Amino-1-(4-fluorophenyl)-2-methylpropan-2-ol hydrochloride
CID 155889707
(R)-2-Amino-2-(4-(trifluoromethyl)phenyl)ethanol
CID 10512424
2-Amino-2-(4-(trifluoromethyl)phenyl)ethanol
CID 14853203

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium?
The IUPAC name of [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium (CID 134849907) is [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium.
What is the SMILES notation for [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium?
The canonical SMILES for [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium is Cc1ccc(C([NH3+])C(F)(F)C(C)(O)O)cc1.
What is the InChIKey of [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium?
The InChIKey is FAFBOAZESBBVSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15F2NO2/c1-7-3-5-8(6-4-7)9(14)11(12,13)10(2,15)16/h3-6,9,15-16H,14H2,1-2H3/p+1.
What are the key properties of [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium?
[2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium has a molecular weight of 232.25 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-3,3-dihydroxy-1-(4-methylphenyl)butyl]azanium is sourced from PubChem (CID 134849907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).