N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine

C18H13Cl2F3N4O3 — CID 162015900

IUPACN-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine
SMILESCN(C(=O)C(F)(F)F)c1ccc2nc(Cl)oc2c1.CNc1ccc2nc(Cl)oc2c1
InChIInChI=1S/C10H6ClF3N2O2.C8H7ClN2O/c1-16(8(17)10(12,13)14)5-2-3-6-7(4-5)18-9(11)15-6;1-10-5-2-3-6-7(4-5)12-8(9)11-6/h2-4H,1H3;2-4,10H,1H3
InChIKeyYUCFLDPPGYODCN-UHFFFAOYSA-N
MW461.23 g/mol
LogP5.53
Rot. Bonds2

About N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine

N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine (PubChem CID 162015900) has the molecular formula C18H13Cl2F3N4O3 and a molecular weight of 461.23 g/mol. Its IUPAC name is N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine
PubChem CID162015900
Molecular FormulaC18H13Cl2F3N4O3
Molecular Weight461.23 g/mol
Exact Mass460.03
IUPAC NameN-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine
SMILESCN(C(=O)C(F)(F)F)c1ccc2nc(Cl)oc2c1.CNc1ccc2nc(Cl)oc2c1
InChIInChI=1S/C10H6ClF3N2O2.C8H7ClN2O/c1-16(8(17)10(12,13)14)5-2-3-6-7(4-5)18-9(11)15-6;1-10-5-2-3-6-7(4-5)12-8(9)11-6/h2-4H,1H3;2-4,10H,1H3
InChIKeyYUCFLDPPGYODCN-UHFFFAOYSA-N
XLogP5.53
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.23
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine
CID 167680433
N-[6-(methylamino)-1,3-benzoxazol-2-yl]acetamide
CID 143984517
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
2,2,2-trifluoro-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 115190207
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676571
N-[4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 91720800
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676822
2-chloro-6-methyl-1,3-benzoxazole
CID 10678666
2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide
CID 100786845
6-(methylamino)-1,3-benzoxazole-2-carbonitrile
CID 46908315
3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid
CID 57264662
3,3,3-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 86924240

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine?
The IUPAC name of N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine (CID 162015900) is N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine?
The canonical SMILES for N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine is CN(C(=O)C(F)(F)F)c1ccc2nc(Cl)oc2c1.CNc1ccc2nc(Cl)oc2c1.
What is the InChIKey of N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine?
The InChIKey is YUCFLDPPGYODCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O2.C8H7ClN2O/c1-16(8(17)10(12,13)14)5-2-3-6-7(4-5)18-9(11)15-6;1-10-5-2-3-6-7(4-5)12-8(9)11-6/h2-4H,1H3;2-4,10H,1H3.
What are the key properties of N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine?
N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine has a molecular weight of 461.23 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 162015900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).