[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride

C13H13Cl2F3N2O — CID 171369144

IUPAC[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cncc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C13H11F3N2O.2ClH/c14-13(15,16)19-12-3-1-10(2-4-12)11-5-9(6-17)7-18-8-11;;/h1-5,7-8H,6,17H2;2*1H
InChIKeyZKORRQDLRSADSS-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.95
Rot. Bonds3

About [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride

[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride (PubChem CID 171369144) has the molecular formula C13H13Cl2F3N2O and a molecular weight of 341.16 g/mol. Its IUPAC name is [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride
PubChem CID171369144
Molecular FormulaC13H13Cl2F3N2O
Molecular Weight341.16 g/mol
Exact Mass340.04
IUPAC Name[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cncc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C13H11F3N2O.2ClH/c14-13(15,16)19-12-3-1-10(2-4-12)11-5-9(6-17)7-18-8-11;;/h1-5,7-8H,6,17H2;2*1H
InChIKeyZKORRQDLRSADSS-UHFFFAOYSA-N
XLogP3.95
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 735606
CID 735606
CID 6540048
CID 6540048
CID 6540049
CID 6540049
CID 6540057
CID 6540057
CID 23371780
CID 23371780
CID 6540055
CID 6540055
CID 44393416
CID 44393416
CID 2960264
CID 2960264
CID 834002
CID 834002
CID 11322127
CID 11322127
CID 11601561
CID 11601561
CID 11817019
CID 11817019

Frequently Asked Questions

What is the IUPAC name of [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride?
The IUPAC name of [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride (CID 171369144) is [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride.
What is the SMILES notation for [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride?
The canonical SMILES for [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride is Cl.Cl.NCc1cncc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride?
The InChIKey is ZKORRQDLRSADSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O.2ClH/c14-13(15,16)19-12-3-1-10(2-4-12)11-5-9(6-17)7-18-8-11;;/h1-5,7-8H,6,17H2;2*1H.
What are the key properties of [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride?
[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride has a molecular weight of 341.16 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine;dihydrochloride is sourced from PubChem (CID 171369144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).