1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol

C11H11F6NO — CID 138108892

IUPAC1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
SMILESCC(O)C(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11F6NO/c1-5(19)9(18)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5,9,19H,18H2,1H3
InChIKeyBAQGPDKPCBVIPT-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.10
Rot. Bonds2

About 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol

1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 138108892) has the molecular formula C11H11F6NO and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
PubChem CID138108892
Molecular FormulaC11H11F6NO
Molecular Weight287.20 g/mol
Exact Mass287.07
IUPAC Name1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
SMILESCC(O)C(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11F6NO/c1-5(19)9(18)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5,9,19H,18H2,1H3
InChIKeyBAQGPDKPCBVIPT-UHFFFAOYSA-N
XLogP3.10
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271401
(1S,2S)-1-amino-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 129052960
(1R,2S)-1-amino-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-ol
CID 131463737
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286
(1R,2S)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171160389
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171268800
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 87601818
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171268937
(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263263

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol (CID 138108892) is 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol is CC(O)C(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is BAQGPDKPCBVIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO/c1-5(19)9(18)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5,9,19H,18H2,1H3.
What are the key properties of 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol?
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 287.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 138108892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).