(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride

C13H19ClF3NO — CID 171234453

IUPAC(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride
SMILESCC(C)(C)Oc1ccc([C@@H](N)CC(F)(F)F)cc1.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-12(2,3)18-10-6-4-9(5-7-10)11(17)8-13(14,15)16;/h4-7,11H,8,17H2,1-3H3;1H/t11-;/m0./s1
InChIKeyDEGBHXQWHADZID-MERQFXBCSA-N
MW297.75 g/mol
LogP4.24
Rot. Bonds3

About (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride

(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride (PubChem CID 171234453) has the molecular formula C13H19ClF3NO and a molecular weight of 297.75 g/mol. Its IUPAC name is (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride
PubChem CID171234453
Molecular FormulaC13H19ClF3NO
Molecular Weight297.75 g/mol
Exact Mass297.11
IUPAC Name(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride
SMILESCC(C)(C)Oc1ccc([C@@H](N)CC(F)(F)F)cc1.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-12(2,3)18-10-6-4-9(5-7-10)11(17)8-13(14,15)16;/h4-7,11H,8,17H2,1-3H3;1H/t11-;/m0./s1
InChIKeyDEGBHXQWHADZID-MERQFXBCSA-N
XLogP4.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171227274
(1R)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 103693878
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diamine
CID 77130956
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
(1S)-3,3,3-trifluoro-1-(6-methoxynaphthalen-2-yl)propan-1-amine;hydrochloride
CID 171218913
(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride
CID 171214813
(1R)-3,3,3-trifluoro-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171211177
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride
CID 171227547
methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679
(2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 86712019

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride (CID 171234453) is (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride is CC(C)(C)Oc1ccc([C@@H](N)CC(F)(F)F)cc1.Cl.
What is the InChIKey of (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride?
The InChIKey is DEGBHXQWHADZID-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18F3NO.ClH/c1-12(2,3)18-10-6-4-9(5-7-10)11(17)8-13(14,15)16;/h4-7,11H,8,17H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride?
(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride has a molecular weight of 297.75 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 171234453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).