3-butan-2-yl-2,4-dichloro-7-fluoroquinoline

C13H12Cl2FN — CID 90781060

IUPAC3-butan-2-yl-2,4-dichloro-7-fluoroquinoline
SMILESCCC(C)c1c(Cl)nc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H12Cl2FN/c1-3-7(2)11-12(14)9-5-4-8(16)6-10(9)17-13(11)15/h4-7H,3H2,1-2H3
InChIKeySEXYEWVJURLXSC-UHFFFAOYSA-N
MW272.15 g/mol
LogP5.19
Rot. Bonds2

About 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline

3-butan-2-yl-2,4-dichloro-7-fluoroquinoline (PubChem CID 90781060) has the molecular formula C13H12Cl2FN and a molecular weight of 272.15 g/mol. Its IUPAC name is 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline.

Molecular Properties

Compound Name3-butan-2-yl-2,4-dichloro-7-fluoroquinoline
PubChem CID90781060
Molecular FormulaC13H12Cl2FN
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name3-butan-2-yl-2,4-dichloro-7-fluoroquinoline
SMILESCCC(C)c1c(Cl)nc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H12Cl2FN/c1-3-7(2)11-12(14)9-5-4-8(16)6-10(9)17-13(11)15/h4-7H,3H2,1-2H3
InChIKeySEXYEWVJURLXSC-UHFFFAOYSA-N
XLogP5.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.15
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-7-fluoro-2-methyl-3-propan-2-ylquinoline
CID 103996066
1-(2-chloro-7-fluoroquinazolin-4-yl)ethanamine
CID 105483432
3-chloro-7-fluoro-2-methylquinolin-4-amine
CID 121236696
ethyl 2-chloro-7-fluoroquinoline-4-carboxylate
CID 170330637
2-chloro-5-fluoro-1-(2-methylpropyl)benzimidazole
CID 84791133
4-chloro-7-fluoro-2-(2-methylsulfanylphenyl)quinazoline
CID 79215695
N-ethyl-7-fluoro-2-(2-methylpropyl)quinolin-4-amine
CID 103996154
2-chloro-7-fluoro-3-[2-(methylamino)propyl]quinazolin-4-one
CID 117264434
1-(7-fluoro-2-methylquinazolin-4-yl)ethanamine
CID 105457285
4-chloro-2-(4-chlorophenyl)-7-fluoroquinazoline
CID 53407921
4-chloro-7-fluoro-2-(2-methylphenyl)quinazoline
CID 63083992
2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 117264428

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline?
The IUPAC name of 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline (CID 90781060) is 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline.
What is the SMILES notation for 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline?
The canonical SMILES for 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline is CCC(C)c1c(Cl)nc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline?
The InChIKey is SEXYEWVJURLXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN/c1-3-7(2)11-12(14)9-5-4-8(16)6-10(9)17-13(11)15/h4-7H,3H2,1-2H3.
What are the key properties of 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline?
3-butan-2-yl-2,4-dichloro-7-fluoroquinoline has a molecular weight of 272.15 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2,4-dichloro-7-fluoroquinoline is sourced from PubChem (CID 90781060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).