4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile

C17H14F3N3 — CID 172563725

IUPAC4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ncc3c(n2)CCC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C17H14F3N3/c18-17(19,20)14-6-5-13-10-22-16(23-15(13)8-7-14)12-3-1-11(9-21)2-4-12/h1-4,10,14H,5-8H2
InChIKeySCIJZUYPNNLPBZ-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.07
Rot. Bonds1

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

4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile (PubChem CID 172563725) has the molecular formula C17H14F3N3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile
PubChem CID172563725
Molecular FormulaC17H14F3N3
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ncc3c(n2)CCC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C17H14F3N3/c18-17(19,20)14-6-5-13-10-22-16(23-15(13)8-7-14)12-3-1-11(9-21)2-4-12/h1-4,10,14H,5-8H2
InChIKeySCIJZUYPNNLPBZ-UHFFFAOYSA-N
XLogP4.07
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile (CID 172563725) is 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile is N#Cc1ccc(-c2ncc3c(n2)CCC(C(F)(F)F)CC3)cc1.
What is the InChIKey of 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile?
The InChIKey is SCIJZUYPNNLPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3/c18-17(19,20)14-6-5-13-10-22-16(23-15(13)8-7-14)12-3-1-11(9-21)2-4-12/h1-4,10,14H,5-8H2.
What are the key properties of 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile?
4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile has a molecular weight of 317.31 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 172563725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).