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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Related Compounds

2-tert-butyl-8-fluoroquinolin-3-ol
CID 165467627
8-fluoro-2-methylquinoline-3-carboxylic acid;hydrochloride
CID 119031045
ethyl 8-fluoro-2-methylquinoline-3-carboxylate
CID 86767447
1-(8-chloro-2-methylquinolin-3-yl)-N-methylmethanamine
CID 82242197
3-[[2-(2-ethylpyrazol-3-yl)phenyl]methyl]-7,8-difluoro-2-methylquinoline
CID 155684602
3-(2-bromophenoxy)-8-fluoro-2-methylquinoline
CID 129079654
(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine
CID 163875128
2,8-ditert-butyl-3-fluoroquinoline
CID 134411092
2-benzyl-N-(8-fluoro-2-methylquinolin-3-yl)-2-methylpent-4-ynamide
CID 146818531
2-benzyl-N-(8-fluoro-2-methylquinolin-3-yl)-2,4-dimethylpent-4-enamide
CID 146469708
ethane;2-[(2-methylquinolin-3-yl)methyl]aniline
CID 160973858
2-(8-chloro-2-methylquinolin-3-yl)acetic acid
CID 164563362

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).