N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine

C17H16F3N3O — CID 91115302

IUPACN',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1ccc2nc(-c3cc(F)c(F)c(F)c3)oc2c1
InChIInChI=1S/C17H16F3N3O/c1-23(2)6-5-21-11-3-4-14-15(9-11)24-17(22-14)10-7-12(18)16(20)13(19)8-10/h3-4,7-9,21H,5-6H2,1-2H3
InChIKeyJEQQPTUUVIVMJR-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.89
Rot. Bonds5

About N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine (PubChem CID 91115302) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine
PubChem CID91115302
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC NameN',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1ccc2nc(-c3cc(F)c(F)c(F)c3)oc2c1
InChIInChI=1S/C17H16F3N3O/c1-23(2)6-5-21-11-3-4-14-15(9-11)24-17(22-14)10-7-12(18)16(20)13(19)8-10/h3-4,7-9,21H,5-6H2,1-2H3
InChIKeyJEQQPTUUVIVMJR-UHFFFAOYSA-N
XLogP3.89
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-difluorophenyl)-1,3-benzoxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 141071131
2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 141071106
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115195764
2-[4-(6-chloro-1,3-benzoxazol-2-yl)anilino]ethanol
CID 81433846
N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 115197129
2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 141071111
N',N'-dimethyl-N-naphthalen-2-ylethane-1,2-diamine
CID 43401306
3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11581243
3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11508652
N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
CID 45137750
6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
CID 67211064
N-(6-fluoro-1H-benzimidazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 103294650

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine (CID 91115302) is N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine is CN(C)CCNc1ccc2nc(-c3cc(F)c(F)c(F)c3)oc2c1.
What is the InChIKey of N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine?
The InChIKey is JEQQPTUUVIVMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-23(2)6-5-21-11-3-4-14-15(9-11)24-17(22-14)10-7-12(18)16(20)13(19)8-10/h3-4,7-9,21H,5-6H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine has a molecular weight of 335.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine is sourced from PubChem (CID 91115302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).