1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride

C13H16ClF6NO — CID 170889521

IUPAC1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1c(OC)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H15F6NO.ClH/c1-3-8(20)6-9-10(13(17,18)19)4-7(12(14,15)16)5-11(9)21-2;/h4-5,8H,3,6,20H2,1-2H3;1H
InChIKeyGLVHIIXVKMKEMR-UHFFFAOYSA-N
MW351.72 g/mol
LogP4.43
Rot. Bonds4

About 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride

1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride (PubChem CID 170889521) has the molecular formula C13H16ClF6NO and a molecular weight of 351.72 g/mol. Its IUPAC name is 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
PubChem CID170889521
Molecular FormulaC13H16ClF6NO
Molecular Weight351.72 g/mol
Exact Mass351.08
IUPAC Name1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1c(OC)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H15F6NO.ClH/c1-3-8(20)6-9-10(13(17,18)19)4-7(12(14,15)16)5-11(9)21-2;/h4-5,8H,3,6,20H2,1-2H3;1H
InChIKeyGLVHIIXVKMKEMR-UHFFFAOYSA-N
XLogP4.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171214638
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171214642
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine
CID 171234272
1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
CID 79020904
(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171234280
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
1-methoxy-2-methyl-3,5-bis(trifluoromethyl)benzene
CID 74891112
(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171234289
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
1-(2,6-difluoro-3-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889477
1-(2-fluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889150

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride?
The IUPAC name of 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride (CID 170889521) is 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride.
What is the SMILES notation for 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride?
The canonical SMILES for 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride is CCC(N)Cc1c(OC)cc(C(F)(F)F)cc1C(F)(F)F.Cl.
What is the InChIKey of 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride?
The InChIKey is GLVHIIXVKMKEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO.ClH/c1-3-8(20)6-9-10(13(17,18)19)4-7(12(14,15)16)5-11(9)21-2;/h4-5,8H,3,6,20H2,1-2H3;1H.
What are the key properties of 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride?
1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride has a molecular weight of 351.72 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 170889521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).