2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol

C10H12F3NO2 — CID 135188548

IUPAC2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol
SMILESNC(Cc1ccccc1C(F)(F)F)C(O)O
InChIInChI=1S/C10H12F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-4,8-9,15-16H,5,14H2
InChIKeyDNYBYVYUVVQNJP-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.89
Rot. Bonds3

About 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol

2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol (PubChem CID 135188548) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol.

Molecular Properties

Compound Name2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol
PubChem CID135188548
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol
SMILESNC(Cc1ccccc1C(F)(F)F)C(O)O
InChIInChI=1S/C10H12F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-4,8-9,15-16H,5,14H2
InChIKeyDNYBYVYUVVQNJP-UHFFFAOYSA-N
XLogP0.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 155890357
1-[2-(trifluoromethyl)phenyl]butane-2,3-diol
CID 175401448
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 25233734
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
4-amino-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 62962954
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 172569317
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 175735920
2-fluoro-3-[2-(trifluoromethyl)phenyl]propanal
CID 105475140
1-(2-bromo-3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
CID 63530722
4-[2-(trifluoromethyl)phenyl]butan-2-amine
CID 54775947
(3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 148776876

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol?
The IUPAC name of 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol (CID 135188548) is 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol.
What is the SMILES notation for 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol?
The canonical SMILES for 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol is NC(Cc1ccccc1C(F)(F)F)C(O)O.
What is the InChIKey of 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol?
The InChIKey is DNYBYVYUVVQNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-4,8-9,15-16H,5,14H2.
What are the key properties of 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol?
2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol has a molecular weight of 235.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol is sourced from PubChem (CID 135188548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).