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

C18H21ClF3N3O2 — CID 145481758

IUPAC2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane
SMILESCC.O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1NC1CCCCC1
InChIInChI=1S/C16H15ClF3N3O2.C2H6/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;1-2/h6-8,10H,1-5H2,(H,21,22);1-2H3
InChIKeyOQNJWEWKZFHUBN-UHFFFAOYSA-N
MW403.83 g/mol
LogP6.59
Rot. Bonds3

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

2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane (PubChem CID 145481758) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane
PubChem CID145481758
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane
SMILESCC.O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1NC1CCCCC1
InChIInChI=1S/C16H15ClF3N3O2.C2H6/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;1-2/h6-8,10H,1-5H2,(H,21,22);1-2H3
InChIKeyOQNJWEWKZFHUBN-UHFFFAOYSA-N
XLogP6.59
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 56.59
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;ethane?
The IUPAC name of 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane (CID 145481758) is 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane.
What is the SMILES notation for 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane?
The canonical SMILES for 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane is CC.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;ethane?
The InChIKey is OQNJWEWKZFHUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2.C2H6/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;1-2/h6-8,10H,1-5H2,(H,21,22);1-2H3.
What are the key properties of 2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane?
2-chloro-N-cyclohexyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;ethane has a molecular weight of 403.83 g/mol, XLogP of 6.59, 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;ethane is sourced from PubChem (CID 145481758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).