4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine

C23H23ClF4N2 — CID 87574942

IUPAC4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine
SMILESCc1ccc(F)cc1C(C)(CCN)C(Cc1cc(Cl)nc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H23ClF4N2/c1-14-7-8-16(25)13-18(14)22(2,9-10-29)20(23(26,27)28)11-15-12-21(24)30-19-6-4-3-5-17(15)19/h3-8,12-13,20H,9-11,29H2,1-2H3
InChIKeyZKXGUVWKFJFXDD-UHFFFAOYSA-N
MW438.90 g/mol
LogP6.36
Rot. Bonds6

About 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine

4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine (PubChem CID 87574942) has the molecular formula C23H23ClF4N2 and a molecular weight of 438.90 g/mol. Its IUPAC name is 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine.

Molecular Properties

Compound Name4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine
PubChem CID87574942
Molecular FormulaC23H23ClF4N2
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Name4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine
SMILESCc1ccc(F)cc1C(C)(CCN)C(Cc1cc(Cl)nc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H23ClF4N2/c1-14-7-8-16(25)13-18(14)22(2,9-10-29)20(23(26,27)28)11-15-12-21(24)30-19-6-4-3-5-17(15)19/h3-8,12-13,20H,9-11,29H2,1-2H3
InChIKeyZKXGUVWKFJFXDD-UHFFFAOYSA-N
XLogP6.36
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 56.36
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 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine?
The IUPAC name of 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine (CID 87574942) is 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine.
What is the SMILES notation for 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine?
The canonical SMILES for 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine is Cc1ccc(F)cc1C(C)(CCN)C(Cc1cc(Cl)nc2ccccc12)C(F)(F)F.
What is the InChIKey of 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine?
The InChIKey is ZKXGUVWKFJFXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N2/c1-14-7-8-16(25)13-18(14)22(2,9-10-29)20(23(26,27)28)11-15-12-21(24)30-19-6-4-3-5-17(15)19/h3-8,12-13,20H,9-11,29H2,1-2H3.
What are the key properties of 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine?
4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine has a molecular weight of 438.90 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine is sourced from PubChem (CID 87574942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).