N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide

C14H12ClF3N2O — CID 87147770

IUPACN-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESCc1cccc2cc([C@H](C)NC(=O)C(F)(F)F)c(Cl)nc12
InChIInChI=1S/C14H12ClF3N2O/c1-7-4-3-5-9-6-10(12(15)20-11(7)9)8(2)19-13(21)14(16,17)18/h3-6,8H,1-2H3,(H,19,21)/t8-/m0/s1
InChIKeyGPVZWUQTTQPKTD-QMMMGPOBSA-N
MW316.71 g/mol
LogP3.94
Rot. Bonds2

About N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 87147770) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID87147770
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC NameN-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESCc1cccc2cc([C@H](C)NC(=O)C(F)(F)F)c(Cl)nc12
InChIInChI=1S/C14H12ClF3N2O/c1-7-4-3-5-9-6-10(12(15)20-11(7)9)8(2)19-13(21)14(16,17)18/h3-6,8H,1-2H3,(H,19,21)/t8-/m0/s1
InChIKeyGPVZWUQTTQPKTD-QMMMGPOBSA-N
XLogP3.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.94
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 N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide (CID 87147770) is N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide is Cc1cccc2cc([C@H](C)NC(=O)C(F)(F)F)c(Cl)nc12.
What is the InChIKey of N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is GPVZWUQTTQPKTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c1-7-4-3-5-9-6-10(12(15)20-11(7)9)8(2)19-13(21)14(16,17)18/h3-6,8H,1-2H3,(H,19,21)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 316.71 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87147770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).