2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine

C13H7ClF2N2O — CID 82771441

IUPAC2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3cc(F)c(Cl)cc3F)oc2c1
InChIInChI=1S/C13H7ClF2N2O/c14-8-5-9(15)7(4-10(8)16)13-18-11-2-1-6(17)3-12(11)19-13/h1-5H,17H2
InChIKeyWCSVFGYDEHMRCQ-UHFFFAOYSA-N
MW280.66 g/mol
LogP4.01
Rot. Bonds1

About 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine

2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine (PubChem CID 82771441) has the molecular formula C13H7ClF2N2O and a molecular weight of 280.66 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine
PubChem CID82771441
Molecular FormulaC13H7ClF2N2O
Molecular Weight280.66 g/mol
Exact Mass280.02
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3cc(F)c(Cl)cc3F)oc2c1
InChIInChI=1S/C13H7ClF2N2O/c14-8-5-9(15)7(4-10(8)16)13-18-11-2-1-6(17)3-12(11)19-13/h1-5H,17H2
InChIKeyWCSVFGYDEHMRCQ-UHFFFAOYSA-N
XLogP4.01
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81434311
4-(6-chloro-5-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82233187
2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine
CID 114029281
5-chloro-2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82720968
3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)thiophen-2-amine
CID 82720653
2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine
CID 79802029
2-(2-methylphenyl)-1,3-benzoxazol-6-amine
CID 6457922
4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 54937320
4-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylaniline
CID 63675808
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116
2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine
CID 62276683
2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline
CID 82720137

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine (CID 82771441) is 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(-c3cc(F)c(Cl)cc3F)oc2c1.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine?
The InChIKey is WCSVFGYDEHMRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2O/c14-8-5-9(15)7(4-10(8)16)13-18-11-2-1-6(17)3-12(11)19-13/h1-5H,17H2.
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine?
2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine has a molecular weight of 280.66 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 82771441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).