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

C11H12ClF6NO — CID 171234263

IUPAC(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](C)N.Cl
InChIInChI=1S/C11H11F6NO.ClH/c1-5(18)9-7(11(15,16)17)3-6(10(12,13)14)4-8(9)19-2;/h3-5H,18H2,1-2H3;1H/t5-;/m0./s1
InChIKeyVDKUWHPQIFCZEC-JEDNCBNOSA-N
MW323.66 g/mol
LogP4.17
Rot. Bonds2

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

(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride (PubChem CID 171234263) has the molecular formula C11H12ClF6NO and a molecular weight of 323.66 g/mol. Its IUPAC name is (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
PubChem CID171234263
Molecular FormulaC11H12ClF6NO
Molecular Weight323.66 g/mol
Exact Mass323.05
IUPAC Name(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](C)N.Cl
InChIInChI=1S/C11H11F6NO.ClH/c1-5(18)9-7(11(15,16)17)3-6(10(12,13)14)4-8(9)19-2;/h3-5H,18H2,1-2H3;1H/t5-;/m0./s1
InChIKeyVDKUWHPQIFCZEC-JEDNCBNOSA-N
XLogP4.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171234289
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171214638
(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171234280
(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
(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
CID 171214666
1-[2-methoxy-6-(trifluoromethyl)phenyl]ethanamine
CID 84684450
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171167327
1-methoxy-2-methyl-3,5-bis(trifluoromethyl)benzene
CID 74891112
1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170889521
1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171177842

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride (CID 171234263) is (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](C)N.Cl.
What is the InChIKey of (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The InChIKey is VDKUWHPQIFCZEC-JEDNCBNOSA-N. The full InChI is InChI=1S/C11H11F6NO.ClH/c1-5(18)9-7(11(15,16)17)3-6(10(12,13)14)4-8(9)19-2;/h3-5H,18H2,1-2H3;1H/t5-;/m0./s1.
What are the key properties of (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride?
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride has a molecular weight of 323.66 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 171234263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).