(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

C14H14F5N3O — CID 124616782

IUPAC(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
SMILESCC(C)c1noc(CN[C@@H](c2c(F)cccc2F)C(F)(F)F)n1
InChIInChI=1S/C14H14F5N3O/c1-7(2)13-21-10(23-22-13)6-20-12(14(17,18)19)11-8(15)4-3-5-9(11)16/h3-5,7,12,20H,6H2,1-2H3/t12-/m0/s1
InChIKeyGGSAUKWNFRRWCA-LBPRGKRZSA-N
MW335.28 g/mol
LogP3.86
Rot. Bonds5

About (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine (PubChem CID 124616782) has the molecular formula C14H14F5N3O and a molecular weight of 335.28 g/mol. Its IUPAC name is (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
PubChem CID124616782
Molecular FormulaC14H14F5N3O
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
SMILESCC(C)c1noc(CN[C@@H](c2c(F)cccc2F)C(F)(F)F)n1
InChIInChI=1S/C14H14F5N3O/c1-7(2)13-21-10(23-22-13)6-20-12(14(17,18)19)11-8(15)4-3-5-9(11)16/h3-5,7,12,20H,6H2,1-2H3/t12-/m0/s1
InChIKeyGGSAUKWNFRRWCA-LBPRGKRZSA-N
XLogP3.86
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

N-[[3-fluoro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 115953311
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62716626
2-phenyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]acetic acid
CID 62108837
N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 60720301
2-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N,N-dimethylacetamide
CID 75518644
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-fluorophenyl)ethanamine
CID 18088398
N-[2-fluoro-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]acetamide
CID 47063703
2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 25220842
(5R)-5-(2-fluorophenyl)-5-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 94815184
2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride
CID 120957011
2,2,2-trifluoro-1-(2-fluoro-6-propan-2-ylphenyl)ethanamine
CID 134168222
5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 171704371

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine (CID 124616782) is (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine is CC(C)c1noc(CN[C@@H](c2c(F)cccc2F)C(F)(F)F)n1.
What is the InChIKey of (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The InChIKey is GGSAUKWNFRRWCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14F5N3O/c1-7(2)13-21-10(23-22-13)6-20-12(14(17,18)19)11-8(15)4-3-5-9(11)16/h3-5,7,12,20H,6H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine has a molecular weight of 335.28 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoro-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 124616782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).