4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine

C12H15FN2O — CID 82687985

IUPAC4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine
SMILESCC(CN)CCc1nc2cc(F)ccc2o1
InChIInChI=1S/C12H15FN2O/c1-8(7-14)2-5-12-15-10-6-9(13)3-4-11(10)16-12/h3-4,6,8H,2,5,7,14H2,1H3
InChIKeyNHDKLPJFPJRRDB-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.49
Rot. Bonds4

About 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine

4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine (PubChem CID 82687985) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine
PubChem CID82687985
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine
SMILESCC(CN)CCc1nc2cc(F)ccc2o1
InChIInChI=1S/C12H15FN2O/c1-8(7-14)2-5-12-15-10-6-9(13)3-4-11(10)16-12/h3-4,6,8H,2,5,7,14H2,1H3
InChIKeyNHDKLPJFPJRRDB-UHFFFAOYSA-N
XLogP2.49
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-propyl-1,3-benzoxazole
CID 82229772
2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
CID 65222198
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-2-amine
CID 64792869
4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
CID 82688216
4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
CID 81197499
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 81072191
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 64793422
4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923470
1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]cyclopentan-1-amine
CID 64793233
2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propan-1-amine
CID 82167712
2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole
CID 118864102
5-fluoro-2-(2-piperidin-4-yloxyethyl)-1,3-benzoxazole
CID 64792495

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine?
The IUPAC name of 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine (CID 82687985) is 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine?
The canonical SMILES for 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine is CC(CN)CCc1nc2cc(F)ccc2o1.
What is the InChIKey of 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine?
The InChIKey is NHDKLPJFPJRRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-8(7-14)2-5-12-15-10-6-9(13)3-4-11(10)16-12/h3-4,6,8H,2,5,7,14H2,1H3.
What are the key properties of 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine?
4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine has a molecular weight of 222.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 82687985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).