3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol

C11H11F6NO2 — CID 170829214

IUPAC3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H11F6NO2/c12-10(13,14)5-1-2-7(11(15,16)17)6(3-5)9(20)8(19)4-18/h1-3,8-9,19-20H,4,18H2
InChIKeyUBHIAUFFORWZHC-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.08
Rot. Bonds3

About 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol

3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 170829214) has the molecular formula C11H11F6NO2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID170829214
Molecular FormulaC11H11F6NO2
Molecular Weight303.20 g/mol
Exact Mass303.07
IUPAC Name3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H11F6NO2/c12-10(13,14)5-1-2-7(11(15,16)17)6(3-5)9(20)8(19)4-18/h1-3,8-9,19-20H,4,18H2
InChIKeyUBHIAUFFORWZHC-UHFFFAOYSA-N
XLogP2.08
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[2-hydroxy-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828607
3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404
3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828929
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263737
1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
CID 171860637
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
3-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829262
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol (CID 170829214) is 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol is NCC(O)C(O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is UBHIAUFFORWZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO2/c12-10(13,14)5-1-2-7(11(15,16)17)6(3-5)9(20)8(19)4-18/h1-3,8-9,19-20H,4,18H2.
What are the key properties of 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol?
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 303.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170829214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).