2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C17H19F3N4 — CID 67572539

IUPAC2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(C(c2ccccc2)c2cc(C(F)(F)F)n[nH]2)CCCC1
InChIInChI=1S/C17H19F3N4/c18-17(19,20)14-10-13(23-24-14)16(11-6-2-1-3-7-11)12-8-4-5-9-15(21)22-12/h1-3,6-7,10,12,16H,4-5,8-9H2,(H2,21,22)(H,23,24)
InChIKeySVKLRFMATVJLMR-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.86
Rot. Bonds3

About 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 67572539) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID67572539
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(C(c2ccccc2)c2cc(C(F)(F)F)n[nH]2)CCCC1
InChIInChI=1S/C17H19F3N4/c18-17(19,20)14-10-13(23-24-14)16(11-6-2-1-3-7-11)12-8-4-5-9-15(21)22-12/h1-3,6-7,10,12,16H,4-5,8-9H2,(H2,21,22)(H,23,24)
InChIKeySVKLRFMATVJLMR-UHFFFAOYSA-N
XLogP3.86
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 67572539) is 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is NC1=NC(C(c2ccccc2)c2cc(C(F)(F)F)n[nH]2)CCCC1.
What is the InChIKey of 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is SVKLRFMATVJLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4/c18-17(19,20)14-10-13(23-24-14)16(11-6-2-1-3-7-11)12-8-4-5-9-15(21)22-12/h1-3,6-7,10,12,16H,4-5,8-9H2,(H2,21,22)(H,23,24).
What are the key properties of 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 336.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 67572539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).