2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride

C10H12ClF4NO — CID 171224987

IUPAC2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@@H](N)CC(F)(F)F)c1O.Cl
InChIInChI=1S/C10H11F4NO.ClH/c1-5-2-6(11)3-7(9(5)16)8(15)4-10(12,13)14;/h2-3,8,16H,4,15H2,1H3;1H/t8-;/m0./s1
InChIKeyZQGLHVCBZMBWLM-QRPNPIFTSA-N
MW273.66 g/mol
LogP3.21
Rot. Bonds2

About 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride

2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride (PubChem CID 171224987) has the molecular formula C10H12ClF4NO and a molecular weight of 273.66 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride
PubChem CID171224987
Molecular FormulaC10H12ClF4NO
Molecular Weight273.66 g/mol
Exact Mass273.05
IUPAC Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@@H](N)CC(F)(F)F)c1O.Cl
InChIInChI=1S/C10H11F4NO.ClH/c1-5-2-6(11)3-7(9(5)16)8(15)4-10(12,13)14;/h2-3,8,16H,4,15H2,1H3;1H/t8-;/m0./s1
InChIKeyZQGLHVCBZMBWLM-QRPNPIFTSA-N
XLogP3.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.66
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205435
2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205406
2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205440
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
(1R)-3,3,3-trifluoro-1-(5-fluoro-2-methylphenyl)propan-1-amine
CID 103694276
3,3,3-trifluoro-1-(5-fluoro-2-methylphenyl)propan-1-amine
CID 62790723
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
(1R)-1-(2,5-difluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171204248
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
2-[(R)-amino(cyclopropyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205419
methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride (CID 171224987) is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride is Cc1cc(F)cc([C@@H](N)CC(F)(F)F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride?
The InChIKey is ZQGLHVCBZMBWLM-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H11F4NO.ClH/c1-5-2-6(11)3-7(9(5)16)8(15)4-10(12,13)14;/h2-3,8,16H,4,15H2,1H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride?
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride has a molecular weight of 273.66 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171224987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).