2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride

C10H13ClF3NO — CID 171232014

IUPAC2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@@H](N)CC(F)(F)F)c(O)c1.Cl
InChIInChI=1S/C10H12F3NO.ClH/c1-6-2-3-7(9(15)4-6)8(14)5-10(11,12)13;/h2-4,8,15H,5,14H2,1H3;1H/t8-;/m0./s1
InChIKeyNDFFKZMDFODGDK-QRPNPIFTSA-N
MW255.67 g/mol
LogP3.07
Rot. Bonds2

About 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride

2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride (PubChem CID 171232014) has the molecular formula C10H13ClF3NO and a molecular weight of 255.67 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
PubChem CID171232014
Molecular FormulaC10H13ClF3NO
Molecular Weight255.67 g/mol
Exact Mass255.06
IUPAC Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@@H](N)CC(F)(F)F)c(O)c1.Cl
InChIInChI=1S/C10H12F3NO.ClH/c1-6-2-3-7(9(15)4-6)8(14)5-10(11,12)13;/h2-4,8,15H,5,14H2,1H3;1H/t8-;/m0./s1
InChIKeyNDFFKZMDFODGDK-QRPNPIFTSA-N
XLogP3.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 53.07
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

(1R)-1-(2,4-dimethylphenyl)-3,3,3-trifluoropropan-1-amine
CID 28500791
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
3,3,3-trifluoro-1-(2-fluoro-5-methylphenyl)propan-1-amine
CID 62790891
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-5-methylphenol;hydrochloride
CID 171312610

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride (CID 171232014) is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride is Cc1ccc([C@@H](N)CC(F)(F)F)c(O)c1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride?
The InChIKey is NDFFKZMDFODGDK-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12F3NO.ClH/c1-6-2-3-7(9(15)4-6)8(14)5-10(11,12)13;/h2-4,8,15H,5,14H2,1H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride?
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride has a molecular weight of 255.67 g/mol, XLogP of 3.07, 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]-5-methylphenol;hydrochloride is sourced from PubChem (CID 171232014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).