(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride

C11H16ClF3N2O2 — CID 171216551

IUPAC(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](N)CCN.Cl
InChIInChI=1S/C11H15F3N2O2.ClH/c1-17-10-6-7(18-11(12,13)14)2-3-8(10)9(16)4-5-15;/h2-3,6,9H,4-5,15-16H2,1H3;1H/t9-;/m1./s1
InChIKeyBUBDTYKFSSGUNH-SBSPUUFOSA-N
MW300.71 g/mol
LogP2.36
Rot. Bonds5

About (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride

(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride (PubChem CID 171216551) has the molecular formula C11H16ClF3N2O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
PubChem CID171216551
Molecular FormulaC11H16ClF3N2O2
Molecular Weight300.71 g/mol
Exact Mass300.09
IUPAC Name(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](N)CCN.Cl
InChIInChI=1S/C11H15F3N2O2.ClH/c1-17-10-6-7(18-11(12,13)14)2-3-8(10)9(16)4-5-15;/h2-3,6,9H,4-5,15-16H2,1H3;1H/t9-;/m1./s1
InChIKeyBUBDTYKFSSGUNH-SBSPUUFOSA-N
XLogP2.36
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171216555
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171236189
(2R)-2-amino-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171236237
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171236205
(1S)-1-(2,4-dimethoxyphenyl)propane-1,3-diamine
CID 171220608
(1R)-2-cyclopropyl-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171216573
(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171228299
(1R)-2-cyclopropyl-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanamine
CID 171216572
(1R)-1-(2,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171201093
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171251915
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride (CID 171216551) is (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride is COc1cc(OC(F)(F)F)ccc1[C@H](N)CCN.Cl.
What is the InChIKey of (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride?
The InChIKey is BUBDTYKFSSGUNH-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H15F3N2O2.ClH/c1-17-10-6-7(18-11(12,13)14)2-3-8(10)9(16)4-5-15;/h2-3,6,9H,4-5,15-16H2,1H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride?
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride has a molecular weight of 300.71 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171216551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).