[4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride

C13H20Cl2F2N2 — CID 91658683

IUPAC[4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1(Cc2ccncc2)CCC(F)(F)CC1
InChIInChI=1S/C13H18F2N2.2ClH/c14-13(15)5-3-12(10-16,4-6-13)9-11-1-7-17-8-2-11;;/h1-2,7-8H,3-6,9-10,16H2;2*1H
InChIKeyJIJWQHKDFRZVAR-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.62
Rot. Bonds3

About [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride

[4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride (PubChem CID 91658683) has the molecular formula C13H20Cl2F2N2 and a molecular weight of 313.22 g/mol. Its IUPAC name is [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride
PubChem CID91658683
Molecular FormulaC13H20Cl2F2N2
Molecular Weight313.22 g/mol
Exact Mass312.10
IUPAC Name[4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1(Cc2ccncc2)CCC(F)(F)CC1
InChIInChI=1S/C13H18F2N2.2ClH/c14-13(15)5-3-12(10-16,4-6-13)9-11-1-7-17-8-2-11;;/h1-2,7-8H,3-6,9-10,16H2;2*1H
InChIKeyJIJWQHKDFRZVAR-UHFFFAOYSA-N
XLogP3.62
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride?
The IUPAC name of [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride (CID 91658683) is [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride.
What is the SMILES notation for [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride?
The canonical SMILES for [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride is Cl.Cl.NCC1(Cc2ccncc2)CCC(F)(F)CC1.
What is the InChIKey of [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride?
The InChIKey is JIJWQHKDFRZVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2.2ClH/c14-13(15)5-3-12(10-16,4-6-13)9-11-1-7-17-8-2-11;;/h1-2,7-8H,3-6,9-10,16H2;2*1H.
What are the key properties of [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride?
[4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride has a molecular weight of 313.22 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexyl]methanamine;dihydrochloride is sourced from PubChem (CID 91658683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).