6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine

C23H23ClF4N2 — CID 87668856

IUPAC6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine
SMILESCc1ccc(F)cc1C(C)(CCc1cc(Cl)nc2ccccc12)CC(N)C(F)(F)F
InChIInChI=1S/C23H23ClF4N2/c1-14-7-8-16(25)12-18(14)22(2,13-20(29)23(26,27)28)10-9-15-11-21(24)30-19-6-4-3-5-17(15)19/h3-8,11-12,20H,9-10,13,29H2,1-2H3
InChIKeyAECVFVFJMPGIOP-UHFFFAOYSA-N
MW438.90 g/mol
LogP6.51
Rot. Bonds6

About 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine

6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine (PubChem CID 87668856) has the molecular formula C23H23ClF4N2 and a molecular weight of 438.90 g/mol. Its IUPAC name is 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine.

Molecular Properties

Compound Name6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine
PubChem CID87668856
Molecular FormulaC23H23ClF4N2
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Name6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine
SMILESCc1ccc(F)cc1C(C)(CCc1cc(Cl)nc2ccccc12)CC(N)C(F)(F)F
InChIInChI=1S/C23H23ClF4N2/c1-14-7-8-16(25)12-18(14)22(2,13-20(29)23(26,27)28)10-9-15-11-21(24)30-19-6-4-3-5-17(15)19/h3-8,11-12,20H,9-10,13,29H2,1-2H3
InChIKeyAECVFVFJMPGIOP-UHFFFAOYSA-N
XLogP6.51
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 ≤ 56.51
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 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine?
The IUPAC name of 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine (CID 87668856) is 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine.
What is the SMILES notation for 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine?
The canonical SMILES for 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine is Cc1ccc(F)cc1C(C)(CCc1cc(Cl)nc2ccccc12)CC(N)C(F)(F)F.
What is the InChIKey of 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine?
The InChIKey is AECVFVFJMPGIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N2/c1-14-7-8-16(25)12-18(14)22(2,13-20(29)23(26,27)28)10-9-15-11-21(24)30-19-6-4-3-5-17(15)19/h3-8,11-12,20H,9-10,13,29H2,1-2H3.
What are the key properties of 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine?
6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine has a molecular weight of 438.90 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine is sourced from PubChem (CID 87668856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).