(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride

C13H20ClF3N2O2 — CID 171236189

IUPAC(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](N)CCCCN.Cl
InChIInChI=1S/C13H19F3N2O2.ClH/c1-19-12-8-9(20-13(14,15)16)5-6-10(12)11(18)4-2-3-7-17;/h5-6,8,11H,2-4,7,17-18H2,1H3;1H/t11-;/m0./s1
InChIKeyBQVHCKUHLGHKSG-MERQFXBCSA-N
MW328.76 g/mol
LogP3.14
Rot. Bonds7

About (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride

(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride (PubChem CID 171236189) has the molecular formula C13H20ClF3N2O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
PubChem CID171236189
Molecular FormulaC13H20ClF3N2O2
Molecular Weight328.76 g/mol
Exact Mass328.12
IUPAC Name(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](N)CCCCN.Cl
InChIInChI=1S/C13H19F3N2O2.ClH/c1-19-12-8-9(20-13(14,15)16)5-6-10(12)11(18)4-2-3-7-17;/h5-6,8,11H,2-4,7,17-18H2,1H3;1H/t11-;/m0./s1
InChIKeyBQVHCKUHLGHKSG-MERQFXBCSA-N
XLogP3.14
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171216555
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171216551
(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171228299
(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
(1R)-2-cyclopropyl-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171216573
(1S)-1-(4-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224881
(1S)-1-(2,4-dimethoxyphenyl)propane-1,3-diamine
CID 171220608
(1R)-2-cyclopropyl-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanamine
CID 171216572
(1R)-1-(2,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171201093
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171251915
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride (CID 171236189) is (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride is COc1cc(OC(F)(F)F)ccc1[C@@H](N)CCCCN.Cl.
What is the InChIKey of (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is BQVHCKUHLGHKSG-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19F3N2O2.ClH/c1-19-12-8-9(20-13(14,15)16)5-6-10(12)11(18)4-2-3-7-17;/h5-6,8,11H,2-4,7,17-18H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride?
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 328.76 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171236189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).