4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride

C12H17Cl2F3N2 — CID 171212633

IUPAC4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc([C@H](N)CCC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C12H16ClF3N2.ClH/c1-18(2)8-3-4-9(10(13)7-8)11(17)5-6-12(14,15)16;/h3-4,7,11H,5-6,17H2,1-2H3;1H/t11-;/m1./s1
InChIKeySZOZMWFMDXFRCT-RFVHGSKJSA-N
MW317.18 g/mol
LogP4.17
Rot. Bonds4

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

4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride (PubChem CID 171212633) has the molecular formula C12H17Cl2F3N2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
PubChem CID171212633
Molecular FormulaC12H17Cl2F3N2
Molecular Weight317.18 g/mol
Exact Mass316.07
IUPAC Name4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc([C@H](N)CCC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C12H16ClF3N2.ClH/c1-18(2)8-3-4-9(10(13)7-8)11(17)5-6-12(14,15)16;/h3-4,7,11H,5-6,17H2,1-2H3;1H/t11-;/m1./s1
InChIKeySZOZMWFMDXFRCT-RFVHGSKJSA-N
XLogP4.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232237
4-[(1S)-1-amino-3-fluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232241
(4R)-4-amino-4-[2-chloro-4-(dimethylamino)phenyl]butan-1-ol;hydrochloride
CID 171212662
(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
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
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678
3-chloro-N,N-dimethyl-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline
CID 171304008
4-[(1R)-1-amino-2-cyclopropylethyl]-3-chloro-N,N-dimethylaniline
CID 171212628
(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171250576
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-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride (CID 171212633) is 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride is CN(C)c1ccc([C@H](N)CCC(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The InChIKey is SZOZMWFMDXFRCT-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H16ClF3N2.ClH/c1-18(2)8-3-4-9(10(13)7-8)11(17)5-6-12(14,15)16;/h3-4,7,11H,5-6,17H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride has a molecular weight of 317.18 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 171212633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).