N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline

C17H13ClF2N2O2 — CID 95904187

IUPACN-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2ncc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C17H13ClF2N2O2/c18-14-4-2-1-3-13(14)15-9-22-16(24-15)10-21-11-5-7-12(8-6-11)23-17(19)20/h1-9,17,21H,10H2
InChIKeySHVFKSYZANTDOF-UHFFFAOYSA-N
MW350.75 g/mol
LogP5.21
Rot. Bonds6

About N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline

N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline (PubChem CID 95904187) has the molecular formula C17H13ClF2N2O2 and a molecular weight of 350.75 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline
PubChem CID95904187
Molecular FormulaC17H13ClF2N2O2
Molecular Weight350.75 g/mol
Exact Mass350.06
IUPAC NameN-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2ncc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C17H13ClF2N2O2/c18-14-4-2-1-3-13(14)15-9-22-16(24-15)10-21-11-5-7-12(8-6-11)23-17(19)20/h1-9,17,21H,10H2
InChIKeySHVFKSYZANTDOF-UHFFFAOYSA-N
XLogP5.21
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.75
LogP ≤ 55.21
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

1-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylmethanamine;hydrochloride
CID 3049278
6-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methylamino]-2,3-dihydroisoindol-1-one
CID 100631156
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide
CID 55497381
N-[4-(difluoromethoxy)phenyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55487102
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 65187513
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 16583617
N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1-pyridin-4-ylethanamine
CID 86787323
2-(azidomethyl)-5-(2-chlorophenyl)-1,3-oxazole
CID 121205153
2-chloro-5-[2-(difluoromethoxy)phenyl]-1,3-oxazole
CID 71227332
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51314587
4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 34067149
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline (CID 95904187) is N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline is FC(F)Oc1ccc(NCc2ncc(-c3ccccc3Cl)o2)cc1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline?
The InChIKey is SHVFKSYZANTDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O2/c18-14-4-2-1-3-13(14)15-9-22-16(24-15)10-21-11-5-7-12(8-6-11)23-17(19)20/h1-9,17,21H,10H2.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline?
N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline has a molecular weight of 350.75 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-(difluoromethoxy)aniline is sourced from PubChem (CID 95904187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).