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JUBLDRRIFRCJGH-UHFFFAOYSA-N

C17H18ClF3N2O2 — CID 159024046

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]propan-2-amine;pyridine-4-carboxylic acid
SMILESCC(C)NCc1ccc(Cl)c(C(F)(F)F)c1.O=C(O)c1ccncc1
InChIInChI=1S/C11H13ClF3N.C6H5NO2/c1-7(2)16-6-8-3-4-10(12)9(5-8)11(13,14)15;8-6(9)5-1-3-7-4-2-5/h3-5,7,16H,6H2,1-2H3;1-4H,(H,8,9)
InChIKeyJUBLDRRIFRCJGH-UHFFFAOYSA-N
MW374.79 g/mol
LogP4.64
Rot. Bonds4

About JUBLDRRIFRCJGH-UHFFFAOYSA-N

JUBLDRRIFRCJGH-UHFFFAOYSA-N (PubChem CID 159024046) has the molecular formula C17H18ClF3N2O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]propan-2-amine;pyridine-4-carboxylic acid.

Molecular Properties

Compound NameJUBLDRRIFRCJGH-UHFFFAOYSA-N
PubChem CID159024046
Molecular FormulaC17H18ClF3N2O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]propan-2-amine;pyridine-4-carboxylic acid
SMILESCC(C)NCc1ccc(Cl)c(C(F)(F)F)c1.O=C(O)c1ccncc1
InChIInChI=1S/C11H13ClF3N.C6H5NO2/c1-7(2)16-6-8-3-4-10(12)9(5-8)11(13,14)15;8-6(9)5-1-3-7-4-2-5/h3-5,7,16H,6H2,1-2H3;1-4H,(H,8,9)
InChIKeyJUBLDRRIFRCJGH-UHFFFAOYSA-N
XLogP4.64
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of JUBLDRRIFRCJGH-UHFFFAOYSA-N?
The IUPAC name of JUBLDRRIFRCJGH-UHFFFAOYSA-N (CID 159024046) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]propan-2-amine;pyridine-4-carboxylic acid.
What is the SMILES notation for JUBLDRRIFRCJGH-UHFFFAOYSA-N?
The canonical SMILES for JUBLDRRIFRCJGH-UHFFFAOYSA-N is CC(C)NCc1ccc(Cl)c(C(F)(F)F)c1.O=C(O)c1ccncc1.
What is the InChIKey of JUBLDRRIFRCJGH-UHFFFAOYSA-N?
The InChIKey is JUBLDRRIFRCJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N.C6H5NO2/c1-7(2)16-6-8-3-4-10(12)9(5-8)11(13,14)15;8-6(9)5-1-3-7-4-2-5/h3-5,7,16H,6H2,1-2H3;1-4H,(H,8,9).
What are the key properties of JUBLDRRIFRCJGH-UHFFFAOYSA-N?
JUBLDRRIFRCJGH-UHFFFAOYSA-N has a molecular weight of 374.79 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for JUBLDRRIFRCJGH-UHFFFAOYSA-N is sourced from PubChem (CID 159024046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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