4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride

C13H20ClF3N2 — CID 171227547

IUPAC4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)CC(F)(F)F)cc1.Cl
InChIInChI=1S/C13H19F3N2.ClH/c1-3-18(4-2)11-7-5-10(6-8-11)12(17)9-13(14,15)16;/h5-8,12H,3-4,9,17H2,1-2H3;1H/t12-;/m0./s1
InChIKeyIAHKARJONGXPGK-YDALLXLXSA-N
MW296.76 g/mol
LogP3.91
Rot. Bonds5

About 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride

4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride (PubChem CID 171227547) has the molecular formula C13H20ClF3N2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride
PubChem CID171227547
Molecular FormulaC13H20ClF3N2
Molecular Weight296.76 g/mol
Exact Mass296.13
IUPAC Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)CC(F)(F)F)cc1.Cl
InChIInChI=1S/C13H19F3N2.ClH/c1-3-18(4-2)11-7-5-10(6-8-11)12(17)9-13(14,15)16;/h5-8,12H,3-4,9,17H2,1-2H3;1H/t12-;/m0./s1
InChIKeyIAHKARJONGXPGK-YDALLXLXSA-N
XLogP3.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R)-1-amino-2-fluoroethyl]-N,N-diethylaniline
CID 171227521
(1R)-1-[4-(diethylamino)phenyl]propane-1,3-diamine;hydrochloride
CID 171207945
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-N,N-diethylaniline
CID 66511663
4-[(1S)-1-amino-3-methylbutyl]-N,N-diethylaniline;hydrochloride
CID 171227543
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648
4-(difluoromethyl)-N,N-diethylaniline
CID 154791327
(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride
CID 171234453
4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoic acid;hydrochloride
CID 171198138
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride (CID 171227547) is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride is CCN(CC)c1ccc([C@@H](N)CC(F)(F)F)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride?
The InChIKey is IAHKARJONGXPGK-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19F3N2.ClH/c1-3-18(4-2)11-7-5-10(6-8-11)12(17)9-13(14,15)16;/h5-8,12H,3-4,9,17H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride?
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride has a molecular weight of 296.76 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride is sourced from PubChem (CID 171227547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).