5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine

C14H8ClF3N2O — CID 129201833

IUPAC5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
SMILESNc1c(Cl)ccc2oc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C14H8ClF3N2O/c15-9-5-6-10-12(11(9)19)20-13(21-10)7-1-3-8(4-2-7)14(16,17)18/h1-6H,19H2
InChIKeyCWCKGIJIQTZCAF-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.75
Rot. Bonds1

About 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine

5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine (PubChem CID 129201833) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
PubChem CID129201833
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
SMILESNc1c(Cl)ccc2oc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C14H8ClF3N2O/c15-9-5-6-10-12(11(9)19)20-13(21-10)7-1-3-8(4-2-7)14(16,17)18/h1-6H,19H2
InChIKeyCWCKGIJIQTZCAF-UHFFFAOYSA-N
XLogP4.75
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
CID 129201835
7-chloro-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
CID 145013764
4-chloro-6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole;ethane
CID 145013765
5,7-dichloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine;N,N-dimethylformamide
CID 158413149
4-chloro-2-pyridin-4-yl-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880978
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-benzoxazol-5-yl]methanamine
CID 82357703
2-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 850624
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
6-chloro-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82337728
2-(4-aminophenyl)-4-fluoro-1,3-benzoxazol-5-amine
CID 171780781
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine (CID 129201833) is 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine is Nc1c(Cl)ccc2oc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine?
The InChIKey is CWCKGIJIQTZCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-9-5-6-10-12(11(9)19)20-13(21-10)7-1-3-8(4-2-7)14(16,17)18/h1-6H,19H2.
What are the key properties of 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine?
5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine has a molecular weight of 312.68 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 129201833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).