N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline

C14H16F3N3O2 — CID 154834769

IUPACN-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
SMILESCC(C)Cc1noc(CNc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H16F3N3O2/c1-9(2)7-12-19-13(22-20-12)8-18-10-3-5-11(6-4-10)21-14(15,16)17/h3-6,9,18H,7-8H2,1-2H3
InChIKeyNFLVFGMFZHVRNE-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.78
Rot. Bonds6

About N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline

N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline (PubChem CID 154834769) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
PubChem CID154834769
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC NameN-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
SMILESCC(C)Cc1noc(CNc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H16F3N3O2/c1-9(2)7-12-19-13(22-20-12)8-18-10-3-5-11(6-4-10)21-14(15,16)17/h3-6,9,18H,7-8H2,1-2H3
InChIKeyNFLVFGMFZHVRNE-UHFFFAOYSA-N
XLogP3.78
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
CID 134018323
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418029
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 51252631
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 60972691
4-methyl-N-[2-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 54924497
3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 154834758
2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 55893231
N-(1-hydroxybutan-2-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 111022244
N-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79955022
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103145890
(2R,3S)-3-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-2-amine
CID 97335039

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline (CID 154834769) is N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline is CC(C)Cc1noc(CNc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is NFLVFGMFZHVRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-9(2)7-12-19-13(22-20-12)8-18-10-3-5-11(6-4-10)21-14(15,16)17/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline?
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 315.30 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 154834769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).