N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine

C17H17F2N3O — CID 141071131

IUPACN-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1ccc2oc(-c3cc(F)cc(F)c3)nc2c1
InChIInChI=1S/C17H17F2N3O/c1-22(2)6-5-20-14-3-4-16-15(10-14)21-17(23-16)11-7-12(18)9-13(19)8-11/h3-4,7-10,20H,5-6H2,1-2H3
InChIKeyKIQFINHFECGOFF-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.75
Rot. Bonds5

About N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine

N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 141071131) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID141071131
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC NameN-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1ccc2oc(-c3cc(F)cc(F)c3)nc2c1
InChIInChI=1S/C17H17F2N3O/c1-22(2)6-5-20-14-3-4-16-15(10-14)21-17(23-16)11-7-12(18)9-13(19)8-11/h3-4,7-10,20H,5-6H2,1-2H3
InChIKeyKIQFINHFECGOFF-UHFFFAOYSA-N
XLogP3.75
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine
CID 91115302
5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 141071106
N-ethyl-2-(4-iodophenyl)-1,3-benzoxazol-5-amine
CID 91682505
2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazol-5-amine
CID 882263
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
CID 28689369
1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
CID 168638675
4-tert-butyl-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23960249
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 168582413
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 801337

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine (CID 141071131) is N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1ccc2oc(-c3cc(F)cc(F)c3)nc2c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KIQFINHFECGOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O/c1-22(2)6-5-20-14-3-4-16-15(10-14)21-17(23-16)11-7-12(18)9-13(19)8-11/h3-4,7-10,20H,5-6H2,1-2H3.
What are the key properties of N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 317.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 141071131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).