4-[3-(trifluoromethyl)pyrazol-1-yl]azepane

C10H14F3N3 — CID 63903132

IUPAC4-[3-(trifluoromethyl)pyrazol-1-yl]azepane
SMILESFC(F)(F)c1ccn(C2CCCNCC2)n1
InChIInChI=1S/C10H14F3N3/c11-10(12,13)9-4-7-16(15-9)8-2-1-5-14-6-3-8/h4,7-8,14H,1-3,5-6H2
InChIKeyUZVLVDILNHPHKZ-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.22
Rot. Bonds1

About 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane

4-[3-(trifluoromethyl)pyrazol-1-yl]azepane (PubChem CID 63903132) has the molecular formula C10H14F3N3 and a molecular weight of 233.24 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)pyrazol-1-yl]azepane
PubChem CID63903132
Molecular FormulaC10H14F3N3
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name4-[3-(trifluoromethyl)pyrazol-1-yl]azepane
SMILESFC(F)(F)c1ccn(C2CCCNCC2)n1
InChIInChI=1S/C10H14F3N3/c11-10(12,13)9-4-7-16(15-9)8-2-1-5-14-6-3-8/h4,7-8,14H,1-3,5-6H2
InChIKeyUZVLVDILNHPHKZ-UHFFFAOYSA-N
XLogP2.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane?
The IUPAC name of 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane (CID 63903132) is 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane.
What is the SMILES notation for 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane?
The canonical SMILES for 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane is FC(F)(F)c1ccn(C2CCCNCC2)n1.
What is the InChIKey of 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane?
The InChIKey is UZVLVDILNHPHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3/c11-10(12,13)9-4-7-16(15-9)8-2-1-5-14-6-3-8/h4,7-8,14H,1-3,5-6H2.
What are the key properties of 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane?
4-[3-(trifluoromethyl)pyrazol-1-yl]azepane has a molecular weight of 233.24 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)pyrazol-1-yl]azepane is sourced from PubChem (CID 63903132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).