2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine

C12H15FN2O — CID 82231108

IUPAC2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine
SMILESCC(C)(C)Cc1nc2cc(F)cc(N)c2o1
InChIInChI=1S/C12H15FN2O/c1-12(2,3)6-10-15-9-5-7(13)4-8(14)11(9)16-10/h4-5H,6,14H2,1-3H3
InChIKeyNPACCTOJYCSTDH-UHFFFAOYSA-N
MW222.26 g/mol
LogP3.14
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine

2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine (PubChem CID 82231108) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine
PubChem CID82231108
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine
SMILESCC(C)(C)Cc1nc2cc(F)cc(N)c2o1
InChIInChI=1S/C12H15FN2O/c1-12(2,3)6-10-15-9-5-7(13)4-8(14)11(9)16-10/h4-5H,6,14H2,1-3H3
InChIKeyNPACCTOJYCSTDH-UHFFFAOYSA-N
XLogP3.14
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.14
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

2-(2,2-dimethylpropyl)-5-propyl-1,3-benzoxazol-7-amine
CID 82232206
2-(2,2-dimethylpropyl)-5-(2-methylpropyl)-1,3-benzoxazol-7-amine
CID 82232976
5-fluoro-2-(2-phenylethyl)-1,3-benzoxazol-7-amine
CID 82095452
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
CID 115539596
2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole
CID 82231164
2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine
CID 82234229
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-2-amine
CID 64792869
2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine
CID 91675154
5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine
CID 104728776
6-chloro-2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazole
CID 82231943
2-(methoxymethyl)-7-methyl-1,3-benzoxazol-5-amine
CID 91679204
5-bromo-2-butyl-1,3-benzoxazol-7-amine
CID 104728838

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine (CID 82231108) is 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine is CC(C)(C)Cc1nc2cc(F)cc(N)c2o1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine?
The InChIKey is NPACCTOJYCSTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-12(2,3)6-10-15-9-5-7(13)4-8(14)11(9)16-10/h4-5H,6,14H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine?
2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine has a molecular weight of 222.26 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine is sourced from PubChem (CID 82231108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).