4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline

C14H10ClFN2O — CID 82720762

IUPAC4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
SMILESCc1cc(-c2nc3cc(Cl)c(F)cc3o2)ccc1N
InChIInChI=1S/C14H10ClFN2O/c1-7-4-8(2-3-11(7)17)14-18-12-5-9(15)10(16)6-13(12)19-14/h2-6H,17H2,1H3
InChIKeyUPOZKEMNRFAYAC-UHFFFAOYSA-N
MW276.70 g/mol
LogP4.18
Rot. Bonds1

About 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline

4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline (PubChem CID 82720762) has the molecular formula C14H10ClFN2O and a molecular weight of 276.70 g/mol. Its IUPAC name is 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
PubChem CID82720762
Molecular FormulaC14H10ClFN2O
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
SMILESCc1cc(-c2nc3cc(Cl)c(F)cc3o2)ccc1N
InChIInChI=1S/C14H10ClFN2O/c1-7-4-8(2-3-11(7)17)14-18-12-5-9(15)10(16)6-13(12)19-14/h2-6H,17H2,1H3
InChIKeyUPOZKEMNRFAYAC-UHFFFAOYSA-N
XLogP4.18
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 54.18
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

4-(6-chloro-5-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82233187
5-chloro-2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82720968
2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline
CID 82720137
2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline
CID 55158304
[3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 82719724
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
5-(6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 63675449
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine
CID 103220838
3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)thiophen-2-amine
CID 82720653
5-methyl-2-phenyl-1,3-benzoxazol-6-amine
CID 155036238
5-chloro-2-(5-methylfuran-3-yl)-1,3-benzoxazol-6-amine
CID 114820837

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline?
The IUPAC name of 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline (CID 82720762) is 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline.
What is the SMILES notation for 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline?
The canonical SMILES for 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline is Cc1cc(-c2nc3cc(Cl)c(F)cc3o2)ccc1N.
What is the InChIKey of 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline?
The InChIKey is UPOZKEMNRFAYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O/c1-7-4-8(2-3-11(7)17)14-18-12-5-9(15)10(16)6-13(12)19-14/h2-6H,17H2,1H3.
What are the key properties of 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline?
4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline has a molecular weight of 276.70 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline is sourced from PubChem (CID 82720762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).