2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine

C16H15ClF3N3O2 — CID 89240874

IUPAC2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1NC1CCCCC1
InChIInChI=1S/C16H15ClF3N3O2/c17-15-14(23(24)25)13(21-10-4-2-1-3-5-10)11-7-6-9(16(18,19)20)8-12(11)22-15/h6-8,10H,1-5H2,(H,21,22)
InChIKeyUEDIYESKQIVVPD-UHFFFAOYSA-N
MW373.76 g/mol
LogP5.56
Rot. Bonds3

About 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine

2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 89240874) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine
PubChem CID89240874
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1NC1CCCCC1
InChIInChI=1S/C16H15ClF3N3O2/c17-15-14(23(24)25)13(21-10-4-2-1-3-5-10)11-7-6-9(16(18,19)20)8-12(11)22-15/h6-8,10H,1-5H2,(H,21,22)
InChIKeyUEDIYESKQIVVPD-UHFFFAOYSA-N
XLogP5.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.76
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine (CID 89240874) is 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine is O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1NC1CCCCC1.
What is the InChIKey of 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is UEDIYESKQIVVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c17-15-14(23(24)25)13(21-10-4-2-1-3-5-10)11-7-6-9(16(18,19)20)8-12(11)22-15/h6-8,10H,1-5H2,(H,21,22).
What are the key properties of 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine?
2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 373.76 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 89240874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).