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

C11H15Cl2F3N2 — CID 171232237

IUPAC4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc([C@@H](N)CC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C11H14ClF3N2.ClH/c1-17(2)7-3-4-8(9(12)5-7)10(16)6-11(13,14)15;/h3-5,10H,6,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyQFVNLWQTMOUPEX-PPHPATTJSA-N
MW303.16 g/mol
LogP3.78
Rot. Bonds3

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

4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride (PubChem CID 171232237) has the molecular formula C11H15Cl2F3N2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
PubChem CID171232237
Molecular FormulaC11H15Cl2F3N2
Molecular Weight303.16 g/mol
Exact Mass302.06
IUPAC Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc([C@@H](N)CC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C11H14ClF3N2.ClH/c1-17(2)7-3-4-8(9(12)5-7)10(16)6-11(13,14)15;/h3-5,10H,6,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyQFVNLWQTMOUPEX-PPHPATTJSA-N
XLogP3.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212633
4-[(1S)-1-amino-3-fluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232241
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-N,N-dimethylaniline
CID 131256078
2-amino-2-[2-chloro-4-(dimethylamino)phenyl]ethanol
CID 130060474
(4R)-4-amino-4-[2-chloro-4-(dimethylamino)phenyl]butan-1-ol;hydrochloride
CID 171212662
1-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 103693361
(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171250576
(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine
CID 171232219
4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212647
(3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol
CID 171243846
4-[(1R)-1-amino-2-cyclopropylethyl]-3-chloro-N,N-dimethylaniline
CID 171212628
3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171304007

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride (CID 171232237) is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride is CN(C)c1ccc([C@@H](N)CC(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The InChIKey is QFVNLWQTMOUPEX-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14ClF3N2.ClH/c1-17(2)7-3-4-8(9(12)5-7)10(16)6-11(13,14)15;/h3-5,10H,6,16H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride has a molecular weight of 303.16 g/mol, XLogP of 3.78, 3 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]-3-chloro-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 171232237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).