3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline

C21H21F2N — CID 138738878

IUPAC3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline
SMILESCc1nc2c(F)cccc2cc1Cc1cccc(F)c1C(C)(C)C
InChIInChI=1S/C21H21F2N/c1-13-16(12-15-8-6-10-18(23)20(15)24-13)11-14-7-5-9-17(22)19(14)21(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyYVQATWSXZULCBK-UHFFFAOYSA-N
MW325.40 g/mol
LogP5.71
Rot. Bonds2

About 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline

3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline (PubChem CID 138738878) has the molecular formula C21H21F2N and a molecular weight of 325.40 g/mol. Its IUPAC name is 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline.

Molecular Properties

Compound Name3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline
PubChem CID138738878
Molecular FormulaC21H21F2N
Molecular Weight325.40 g/mol
Exact Mass325.16
IUPAC Name3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline
SMILESCc1nc2c(F)cccc2cc1Cc1cccc(F)c1C(C)(C)C
InChIInChI=1S/C21H21F2N/c1-13-16(12-15-8-6-10-18(23)20(15)24-13)11-14-7-5-9-17(22)19(14)21(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyYVQATWSXZULCBK-UHFFFAOYSA-N
XLogP5.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.40
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline?
The IUPAC name of 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline (CID 138738878) is 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline.
What is the SMILES notation for 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline?
The canonical SMILES for 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline is Cc1nc2c(F)cccc2cc1Cc1cccc(F)c1C(C)(C)C.
What is the InChIKey of 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline?
The InChIKey is YVQATWSXZULCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N/c1-13-16(12-15-8-6-10-18(23)20(15)24-13)11-14-7-5-9-17(22)19(14)21(2,3)4/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline?
3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline has a molecular weight of 325.40 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline is sourced from PubChem (CID 138738878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).