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

C13H16ClF6NO — CID 171214638

IUPAC(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
SMILESCCC[C@@H](N)c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H15F6NO.ClH/c1-3-4-9(20)11-8(13(17,18)19)5-7(12(14,15)16)6-10(11)21-2;/h5-6,9H,3-4,20H2,1-2H3;1H/t9-;/m1./s1
InChIKeyGNCODBQFZYZGKO-SBSPUUFOSA-N
MW351.72 g/mol
LogP4.95
Rot. Bonds4

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

(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride (PubChem CID 171214638) has the molecular formula C13H16ClF6NO and a molecular weight of 351.72 g/mol. Its IUPAC name is (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
PubChem CID171214638
Molecular FormulaC13H16ClF6NO
Molecular Weight351.72 g/mol
Exact Mass351.08
IUPAC Name(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
SMILESCCC[C@@H](N)c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H15F6NO.ClH/c1-3-4-9(20)11-8(13(17,18)19)5-7(12(14,15)16)6-10(11)21-2;/h5-6,9H,3-4,20H2,1-2H3;1H/t9-;/m1./s1
InChIKeyGNCODBQFZYZGKO-SBSPUUFOSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171234280
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263
(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171234289
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035
(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride
CID 171235550
1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170889521
(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
CID 171214666
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride (CID 171214638) is (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride is CCC[C@@H](N)c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F.Cl.
What is the InChIKey of (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride?
The InChIKey is GNCODBQFZYZGKO-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H15F6NO.ClH/c1-3-4-9(20)11-8(13(17,18)19)5-7(12(14,15)16)6-10(11)21-2;/h5-6,9H,3-4,20H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride?
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride has a molecular weight of 351.72 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 171214638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).