1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride

C12H17ClF3NO2 — CID 170889486

IUPAC1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1ccc(OC(F)(F)F)cc1OC.Cl
InChIInChI=1S/C12H16F3NO2.ClH/c1-3-9(16)6-8-4-5-10(7-11(8)17-2)18-12(13,14)15;/h4-5,7,9H,3,6,16H2,1-2H3;1H
InChIKeyBBQYFFAVHUEEKX-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.30
Rot. Bonds5

About 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride

1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride (PubChem CID 170889486) has the molecular formula C12H17ClF3NO2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
PubChem CID170889486
Molecular FormulaC12H17ClF3NO2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC Name1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1ccc(OC(F)(F)F)cc1OC.Cl
InChIInChI=1S/C12H16F3NO2.ClH/c1-3-9(16)6-8-4-5-10(7-11(8)17-2)18-12(13,14)15;/h4-5,7,9H,3,6,16H2,1-2H3;1H
InChIKeyBBQYFFAVHUEEKX-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893691
(2R)-2-amino-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171236237
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171216551
1-(4,7-dimethoxynaphthalen-1-yl)butan-2-amine;hydrochloride
CID 170889238
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171236205
4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride
CID 45264254
(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171208716
1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
CID 176553694
1-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]butan-2-amine
CID 113474011
2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170879632

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride?
The IUPAC name of 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride (CID 170889486) is 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride.
What is the SMILES notation for 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride?
The canonical SMILES for 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride is CCC(N)Cc1ccc(OC(F)(F)F)cc1OC.Cl.
What is the InChIKey of 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride?
The InChIKey is BBQYFFAVHUEEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2.ClH/c1-3-9(16)6-8-4-5-10(7-11(8)17-2)18-12(13,14)15;/h4-5,7,9H,3,6,16H2,1-2H3;1H.
What are the key properties of 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride?
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride has a molecular weight of 299.72 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 170889486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).