1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine

C13H14F4N4 — CID 138472121

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine
SMILESFc1ccc(CN2N=NC3CNCCC32)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N4/c14-9-2-1-8(10(5-9)13(15,16)17)7-21-12-3-4-18-6-11(12)19-20-21/h1-2,5,11-12,18H,3-4,6-7H2
InChIKeyOUJHTCPLBLAREX-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.76
Rot. Bonds2

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine (PubChem CID 138472121) has the molecular formula C13H14F4N4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine
PubChem CID138472121
Molecular FormulaC13H14F4N4
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine
SMILESFc1ccc(CN2N=NC3CNCCC32)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N4/c14-9-2-1-8(10(5-9)13(15,16)17)7-21-12-3-4-18-6-11(12)19-20-21/h1-2,5,11-12,18H,3-4,6-7H2
InChIKeyOUJHTCPLBLAREX-UHFFFAOYSA-N
XLogP2.76
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine (CID 138472121) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine is Fc1ccc(CN2N=NC3CNCCC32)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine?
The InChIKey is OUJHTCPLBLAREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4/c14-9-2-1-8(10(5-9)13(15,16)17)7-21-12-3-4-18-6-11(12)19-20-21/h1-2,5,11-12,18H,3-4,6-7H2.
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine has a molecular weight of 302.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine is sourced from PubChem (CID 138472121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).