N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline

C18H18FN3O — CID 78793132

IUPACN-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H18FN3O/c1-12(2)13-5-9-16(10-6-13)20-11-17-21-22-18(23-17)14-3-7-15(19)8-4-14/h3-10,12,20H,11H2,1-2H3
InChIKeyZPWLNCYLTXRZQP-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.61
Rot. Bonds5

About N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline

N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline (PubChem CID 78793132) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline
PubChem CID78793132
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC NameN-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H18FN3O/c1-12(2)13-5-9-16(10-6-13)20-11-17-21-22-18(23-17)14-3-7-15(19)8-4-14/h3-10,12,20H,11H2,1-2H3
InChIKeyZPWLNCYLTXRZQP-UHFFFAOYSA-N
XLogP4.61
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)aniline
CID 78795445
4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 78792997
N-methyl-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62138841
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78793128
propyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78822750
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenol;hydrochloride
CID 127026210
3,4-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651721
2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 78795629
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 55021274

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline?
The IUPAC name of N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline (CID 78793132) is N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline is CC(C)c1ccc(NCc2nnc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline?
The InChIKey is ZPWLNCYLTXRZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-12(2)13-5-9-16(10-6-13)20-11-17-21-22-18(23-17)14-3-7-15(19)8-4-14/h3-10,12,20H,11H2,1-2H3.
What are the key properties of N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline?
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline has a molecular weight of 311.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline is sourced from PubChem (CID 78793132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).