N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide

C13H15F3N2O — CID 118871730

IUPACN-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide
SMILESCC[C@@H]1C[C@H](NC=O)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C13H15F3N2O/c1-2-9-6-12(17-7-19)10-5-8(13(14,15)16)3-4-11(10)18-9/h3-5,7,9,12,18H,2,6H2,1H3,(H,17,19)/t9-,12+/m1/s1
InChIKeyATMIPLRWLMNMCB-SKDRFNHKSA-N
MW272.27 g/mol
LogP3.09
Rot. Bonds3

About N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide

N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide (PubChem CID 118871730) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide
PubChem CID118871730
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC NameN-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide
SMILESCC[C@@H]1C[C@H](NC=O)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C13H15F3N2O/c1-2-9-6-12(17-7-19)10-5-8(13(14,15)16)3-4-11(10)18-9/h3-5,7,9,12,18H,2,6H2,1H3,(H,17,19)/t9-,12+/m1/s1
InChIKeyATMIPLRWLMNMCB-SKDRFNHKSA-N
XLogP3.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamic acid
CID 22394216
[[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate
CID 87285060
2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;propan-2-yl formate
CID 174431550
N-[(2R,4S)-6-bromo-2-propyl-1,2,3,4-tetrahydroquinolin-4-yl]formamide
CID 88862534
(2S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 142935353
(2S)-2-ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 67764160
(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate
CID 159623094
(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;propyl formate
CID 160804155
methyl N-[(2S,4R)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate;methyl N-[(2R,4S)-5,7-dichloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate;methyl N-[(2S,4R)-5,7-dichloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate;methyl N-[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate;methyl N-[(2S,4R)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate;propan-2-yl N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 158145875
N-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]methyl]propan-1-amine
CID 22735274
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
CID 87933098
2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 113324376

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide?
The IUPAC name of N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide (CID 118871730) is N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide.
What is the SMILES notation for N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide?
The canonical SMILES for N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide is CC[C@@H]1C[C@H](NC=O)c2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide?
The InChIKey is ATMIPLRWLMNMCB-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-9-6-12(17-7-19)10-5-8(13(14,15)16)3-4-11(10)18-9/h3-5,7,9,12,18H,2,6H2,1H3,(H,17,19)/t9-,12+/m1/s1.
What are the key properties of N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide?
N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide has a molecular weight of 272.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide is sourced from PubChem (CID 118871730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).