5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol

C9H10F3NO — CID 66510873

IUPAC5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol
SMILESCc1ccc([C@H](N)C(F)(F)F)cc1O
InChIInChI=1S/C9H10F3NO/c1-5-2-3-6(4-7(5)14)8(13)9(10,11)12/h2-4,8,14H,13H2,1H3/t8-/m0/s1
InChIKeyMPHZALCKTLLDNC-QMMMGPOBSA-N
MW205.18 g/mol
LogP2.26
Rot. Bonds1

About 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol

5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol (PubChem CID 66510873) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol.

Molecular Properties

Compound Name5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol
PubChem CID66510873
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol
SMILESCc1ccc([C@H](N)C(F)(F)F)cc1O
InChIInChI=1S/C9H10F3NO/c1-5-2-3-6(4-7(5)14)8(13)9(10,11)12/h2-4,8,14H,13H2,1H3/t8-/m0/s1
InChIKeyMPHZALCKTLLDNC-QMMMGPOBSA-N
XLogP2.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromophenol
CID 130612128
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171247770
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-bromophenol
CID 66510341
4-(1-amino-2,2,2-trifluoroethyl)-2-methoxyphenol
CID 77128126
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethanamine
CID 56971873
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
4-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 138107889
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol?
The IUPAC name of 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol (CID 66510873) is 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol.
What is the SMILES notation for 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol?
The canonical SMILES for 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol is Cc1ccc([C@H](N)C(F)(F)F)cc1O.
What is the InChIKey of 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol?
The InChIKey is MPHZALCKTLLDNC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-5-2-3-6(4-7(5)14)8(13)9(10,11)12/h2-4,8,14H,13H2,1H3/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol?
5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol has a molecular weight of 205.18 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol is sourced from PubChem (CID 66510873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).