3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine

C19H18F3N — CID 132507787

IUPAC3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine
SMILESCC(C)(C)c1ccc2c(c1)nc(CC(F)(F)F)c1ccccc12
InChIInChI=1S/C19H18F3N/c1-18(2,3)12-8-9-15-13-6-4-5-7-14(13)17(11-19(20,21)22)23-16(15)10-12/h4-10H,11H2,1-3H3
InChIKeyVQPNZXJVKIDOKN-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.79
Rot. Bonds1

About 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine

3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine (PubChem CID 132507787) has the molecular formula C19H18F3N and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine.

Molecular Properties

Compound Name3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine
PubChem CID132507787
Molecular FormulaC19H18F3N
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine
SMILESCC(C)(C)c1ccc2c(c1)nc(CC(F)(F)F)c1ccccc12
InChIInChI=1S/C19H18F3N/c1-18(2,3)12-8-9-15-13-6-4-5-7-14(13)17(11-19(20,21)22)23-16(15)10-12/h4-10H,11H2,1-3H3
InChIKeyVQPNZXJVKIDOKN-UHFFFAOYSA-N
XLogP5.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Acridine
CID 9215
Benz(c)acridine
CID 9181
Dibenz(a,j)acridine
CID 9177
DIBENZ(a,h)ACRIDINE
CID 9183
Dibenz(c,h)acridine
CID 9178
Bathocuproine
CID 65149
2-Phenylquinoline
CID 71545
2,4-Dimethylquinoline
CID 14536
Benz(a)acridine
CID 9180
9-Methylacridine
CID 11913
7-Methylbenz(c)acridine
CID 76861
2,7-Dimethylquinoline
CID 7138

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine?
The IUPAC name of 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine (CID 132507787) is 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine.
What is the SMILES notation for 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine?
The canonical SMILES for 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine is CC(C)(C)c1ccc2c(c1)nc(CC(F)(F)F)c1ccccc12.
What is the InChIKey of 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine?
The InChIKey is VQPNZXJVKIDOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N/c1-18(2,3)12-8-9-15-13-6-4-5-7-14(13)17(11-19(20,21)22)23-16(15)10-12/h4-10H,11H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine?
3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine has a molecular weight of 317.35 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine is sourced from PubChem (CID 132507787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).