N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine

C11H9F4N3O2 — CID 146521207

IUPACN-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine
SMILESCNOCc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C11H9F4N3O2/c1-16-19-5-6-2-3-7(8(12)4-6)9-17-10(20-18-9)11(13,14)15/h2-4,16H,5H2,1H3
InChIKeyHNQRNVXWXAZKJA-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.55
Rot. Bonds4

About N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine

N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine (PubChem CID 146521207) has the molecular formula C11H9F4N3O2 and a molecular weight of 291.20 g/mol. Its IUPAC name is N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine
PubChem CID146521207
Molecular FormulaC11H9F4N3O2
Molecular Weight291.20 g/mol
Exact Mass291.06
IUPAC NameN-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine
SMILESCNOCc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C11H9F4N3O2/c1-16-19-5-6-2-3-7(8(12)4-6)9-17-10(20-18-9)11(13,14)15/h2-4,16H,5H2,1H3
InChIKeyHNQRNVXWXAZKJA-UHFFFAOYSA-N
XLogP2.55
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N,2-dimethoxypropanamide
CID 135283747
amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol
CID 161410790
3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155191827
2-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 137352705
2,2-difluoro-N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366519
3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
CID 159219757
3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155192012
1-[3,5-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-methoxymethanamine
CID 135352333
[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
CID 145340161
3-fluoro-N-phenyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464968
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 146268611
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine?
The IUPAC name of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine (CID 146521207) is N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine.
What is the SMILES notation for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine?
The canonical SMILES for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine is CNOCc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine?
The InChIKey is HNQRNVXWXAZKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O2/c1-16-19-5-6-2-3-7(8(12)4-6)9-17-10(20-18-9)11(13,14)15/h2-4,16H,5H2,1H3.
What are the key properties of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine?
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine has a molecular weight of 291.20 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine is sourced from PubChem (CID 146521207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).