N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one

C19H29F3N2OS — CID 142942493

IUPACN-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCC.CCCC(C)NC.O=c1cc(C(F)(F)F)c2cc(S)ccc2[nH]1
InChIInChI=1S/C10H6F3NOS.C6H15N.C3H8/c11-10(12,13)7-4-9(15)14-8-2-1-5(16)3-6(7)8;1-4-5-6(2)7-3;1-3-2/h1-4,16H,(H,14,15);6-7H,4-5H2,1-3H3;3H2,1-2H3
InChIKeyUONTUSFXJBAESI-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.65
Rot. Bonds3

About N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one

N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 142942493) has the molecular formula C19H29F3N2OS and a molecular weight of 390.52 g/mol. Its IUPAC name is N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound NameN-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID142942493
Molecular FormulaC19H29F3N2OS
Molecular Weight390.52 g/mol
Exact Mass390.20
IUPAC NameN-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCC.CCCC(C)NC.O=c1cc(C(F)(F)F)c2cc(S)ccc2[nH]1
InChIInChI=1S/C10H6F3NOS.C6H15N.C3H8/c11-10(12,13)7-4-9(15)14-8-2-1-5(16)3-6(7)8;1-4-5-6(2)7-3;1-3-2/h1-4,16H,(H,14,15);6-7H,4-5H2,1-3H3;3H2,1-2H3
InChIKeyUONTUSFXJBAESI-UHFFFAOYSA-N
XLogP5.65
TPSA44.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one (CID 142942493) is N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one is CCC.CCCC(C)NC.O=c1cc(C(F)(F)F)c2cc(S)ccc2[nH]1.
What is the InChIKey of N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is UONTUSFXJBAESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NOS.C6H15N.C3H8/c11-10(12,13)7-4-9(15)14-8-2-1-5(16)3-6(7)8;1-4-5-6(2)7-3;1-3-2/h1-4,16H,(H,14,15);6-7H,4-5H2,1-3H3;3H2,1-2H3.
What are the key properties of N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one?
N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 390.52 g/mol, XLogP of 5.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpentan-2-amine;propane;6-sulfanyl-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 142942493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).