N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline

C15H17F4N3O2 — CID 96531145

IUPACN-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
SMILESCc1nnc([C@@H](C)Nc2cccc(COCC(F)(F)C(F)F)c2)o1
InChIInChI=1S/C15H17F4N3O2/c1-9(13-22-21-10(2)24-13)20-12-5-3-4-11(6-12)7-23-8-15(18,19)14(16)17/h3-6,9,14,20H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyILOXIVHAYZRJQR-SECBINFHSA-N
MW347.31 g/mol
LogP3.97
Rot. Bonds8

About N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline

N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline (PubChem CID 96531145) has the molecular formula C15H17F4N3O2 and a molecular weight of 347.31 g/mol. Its IUPAC name is N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline.

Molecular Properties

Compound NameN-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
PubChem CID96531145
Molecular FormulaC15H17F4N3O2
Molecular Weight347.31 g/mol
Exact Mass347.13
IUPAC NameN-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
SMILESCc1nnc([C@@H](C)Nc2cccc(COCC(F)(F)C(F)F)c2)o1
InChIInChI=1S/C15H17F4N3O2/c1-9(13-22-21-10(2)24-13)20-12-5-3-4-11(6-12)7-23-8-15(18,19)14(16)17/h3-6,9,14,20H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyILOXIVHAYZRJQR-SECBINFHSA-N
XLogP3.97
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The IUPAC name of N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline (CID 96531145) is N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline.
What is the SMILES notation for N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The canonical SMILES for N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline is Cc1nnc([C@@H](C)Nc2cccc(COCC(F)(F)C(F)F)c2)o1.
What is the InChIKey of N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The InChIKey is ILOXIVHAYZRJQR-SECBINFHSA-N. The full InChI is InChI=1S/C15H17F4N3O2/c1-9(13-22-21-10(2)24-13)20-12-5-3-4-11(6-12)7-23-8-15(18,19)14(16)17/h3-6,9,14,20H,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline has a molecular weight of 347.31 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline is sourced from PubChem (CID 96531145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).