2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline

C22H21ClF2N2 — CID 87600349

IUPAC2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline
SMILESCC(C)C1Nc2ccccc2CC1Cc1cc(Cl)nc2c(F)c(F)ccc12
InChIInChI=1S/C22H21ClF2N2/c1-12(2)21-15(9-13-5-3-4-6-18(13)26-21)10-14-11-19(23)27-22-16(14)7-8-17(24)20(22)25/h3-8,11-12,15,21,26H,9-10H2,1-2H3
InChIKeyYDEHVFJGGDWPEJ-UHFFFAOYSA-N
MW386.87 g/mol
LogP6.02
Rot. Bonds3

About 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline

2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline (PubChem CID 87600349) has the molecular formula C22H21ClF2N2 and a molecular weight of 386.87 g/mol. Its IUPAC name is 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline
PubChem CID87600349
Molecular FormulaC22H21ClF2N2
Molecular Weight386.87 g/mol
Exact Mass386.14
IUPAC Name2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline
SMILESCC(C)C1Nc2ccccc2CC1Cc1cc(Cl)nc2c(F)c(F)ccc12
InChIInChI=1S/C22H21ClF2N2/c1-12(2)21-15(9-13-5-3-4-6-18(13)26-21)10-14-11-19(23)27-22-16(14)7-8-17(24)20(22)25/h3-8,11-12,15,21,26H,9-10H2,1-2H3
InChIKeyYDEHVFJGGDWPEJ-UHFFFAOYSA-N
XLogP6.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.87
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline?
The IUPAC name of 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline (CID 87600349) is 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline is CC(C)C1Nc2ccccc2CC1Cc1cc(Cl)nc2c(F)c(F)ccc12.
What is the InChIKey of 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline?
The InChIKey is YDEHVFJGGDWPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2/c1-12(2)21-15(9-13-5-3-4-6-18(13)26-21)10-14-11-19(23)27-22-16(14)7-8-17(24)20(22)25/h3-8,11-12,15,21,26H,9-10H2,1-2H3.
What are the key properties of 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline?
2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline has a molecular weight of 386.87 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline is sourced from PubChem (CID 87600349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).