2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C16H22F3N3 — CID 17382095

IUPAC2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)c1nc(N2CCCCCC2)nc2c1CCCCC2
InChIInChI=1S/C16H22F3N3/c17-16(18,19)14-12-8-4-3-5-9-13(12)20-15(21-14)22-10-6-1-2-7-11-22/h1-11H2
InChIKeyYKWFKHMEELHQAI-UHFFFAOYSA-N
MW313.37 g/mol
LogP4.14
Rot. Bonds1

About 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 17382095) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID17382095
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESFC(F)(F)c1nc(N2CCCCCC2)nc2c1CCCCC2
InChIInChI=1S/C16H22F3N3/c17-16(18,19)14-12-8-4-3-5-9-13(12)20-15(21-14)22-10-6-1-2-7-11-22/h1-11H2
InChIKeyYKWFKHMEELHQAI-UHFFFAOYSA-N
XLogP4.14
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 17382095) is 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is FC(F)(F)c1nc(N2CCCCCC2)nc2c1CCCCC2.
What is the InChIKey of 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is YKWFKHMEELHQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3/c17-16(18,19)14-12-8-4-3-5-9-13(12)20-15(21-14)22-10-6-1-2-7-11-22/h1-11H2.
What are the key properties of 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 313.37 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 17382095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).