N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline

C14H14F3N3O — CID 102613167

IUPACN-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCc1nccnc1C(C)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O/c1-9-13(19-8-7-18-9)10(2)20-11-3-5-12(6-4-11)21-14(15,16)17/h3-8,10,20H,1-2H3
InChIKeyZSUSGXOUTFEKFF-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.86
Rot. Bonds4

About N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline

N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline (PubChem CID 102613167) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline
PubChem CID102613167
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC NameN-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCc1nccnc1C(C)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O/c1-9-13(19-8-7-18-9)10(2)20-11-3-5-12(6-4-11)21-14(15,16)17/h3-8,10,20H,1-2H3
InChIKeyZSUSGXOUTFEKFF-UHFFFAOYSA-N
XLogP3.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-(trifluoromethoxy)aniline
CID 83118814
N-[1-(furan-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 43193128
3-methyl-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613155
N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline
CID 55032953
3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613235
N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
CID 43095630
2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
CID 65333064
N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(1,3-oxazol-5-yl)aniline
CID 102613250
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
N-[1-(3-methylpyrazin-2-yl)ethyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 102613252
N-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 32509192
N-[4-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 62999818

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline (CID 102613167) is N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline is Cc1nccnc1C(C)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline?
The InChIKey is ZSUSGXOUTFEKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-9-13(19-8-7-18-9)10(2)20-11-3-5-12(6-4-11)21-14(15,16)17/h3-8,10,20H,1-2H3.
What are the key properties of N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline?
N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline has a molecular weight of 297.28 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 102613167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).