4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline

C18H17F3N2 — CID 155665749

IUPAC4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
SMILESFC(F)(F)c1ccc(N2Cc3ccccc3N3CCCC23)cc1
InChIInChI=1S/C18H17F3N2/c19-18(20,21)14-7-9-15(10-8-14)23-12-13-4-1-2-5-16(13)22-11-3-6-17(22)23/h1-2,4-5,7-10,17H,3,6,11-12H2
InChIKeyYNWUPJHTDPRHIU-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.65
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline

4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline (PubChem CID 155665749) has the molecular formula C18H17F3N2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
PubChem CID155665749
Molecular FormulaC18H17F3N2
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
SMILESFC(F)(F)c1ccc(N2Cc3ccccc3N3CCCC23)cc1
InChIInChI=1S/C18H17F3N2/c19-18(20,21)14-7-9-15(10-8-14)23-12-13-4-1-2-5-16(13)22-11-3-6-17(22)23/h1-2,4-5,7-10,17H,3,6,11-12H2
InChIKeyYNWUPJHTDPRHIU-UHFFFAOYSA-N
XLogP4.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline (CID 155665749) is 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline is FC(F)(F)c1ccc(N2Cc3ccccc3N3CCCC23)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline?
The InChIKey is YNWUPJHTDPRHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2/c19-18(20,21)14-7-9-15(10-8-14)23-12-13-4-1-2-5-16(13)22-11-3-6-17(22)23/h1-2,4-5,7-10,17H,3,6,11-12H2.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline?
4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline has a molecular weight of 318.34 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline is sourced from PubChem (CID 155665749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).