5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide

C17H14Cl2F3N3O2 — CID 158413149

IUPAC5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide
SMILESCN(C)C=O.Nc1c(Cl)cc(Cl)c2oc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C14H7Cl2F3N2O.C3H7NO/c15-8-5-9(16)12-11(10(8)20)21-13(22-12)6-1-3-7(4-2-6)14(17,18)19;1-4(2)3-5/h1-5H,20H2;3H,1-2H3
InChIKeyGZODPKWKJNOCCT-UHFFFAOYSA-N
MW420.22 g/mol
LogP5.11
Rot. Bonds2

About 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide

5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide (PubChem CID 158413149) has the molecular formula C17H14Cl2F3N3O2 and a molecular weight of 420.22 g/mol. Its IUPAC name is 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide.

Molecular Properties

Compound Name5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide
PubChem CID158413149
Molecular FormulaC17H14Cl2F3N3O2
Molecular Weight420.22 g/mol
Exact Mass419.04
IUPAC Name5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide
SMILESCN(C)C=O.Nc1c(Cl)cc(Cl)c2oc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C14H7Cl2F3N2O.C3H7NO/c15-8-5-9(16)12-11(10(8)20)21-13(22-12)6-1-3-7(4-2-6)14(17,18)19;1-4(2)3-5/h1-5H,20H2;3H,1-2H3
InChIKeyGZODPKWKJNOCCT-UHFFFAOYSA-N
XLogP5.11
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.22
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
CID 145013764
7-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
CID 129201835
5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
CID 129201833
4-chloro-6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole;ethane
CID 145013765
7-chloro-4-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine
CID 94979363
6-chloro-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82337728
N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-e][1,3]benzoxazol-7-amine
CID 129201804
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
2-methyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 57159559
(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione
CID 130314528
2-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 850624
2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d][1,3]oxazin-4-one
CID 3983355

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide?
The IUPAC name of 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide (CID 158413149) is 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide.
What is the SMILES notation for 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide?
The canonical SMILES for 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide is CN(C)C=O.Nc1c(Cl)cc(Cl)c2oc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide?
The InChIKey is GZODPKWKJNOCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N2O.C3H7NO/c15-8-5-9(16)12-11(10(8)20)21-13(22-12)6-1-3-7(4-2-6)14(17,18)19;1-4(2)3-5/h1-5H,20H2;3H,1-2H3.
What are the key properties of 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide?
5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide has a molecular weight of 420.22 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide is sourced from PubChem (CID 158413149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).