1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine

C12H15FN2O — CID 63676371

IUPAC1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc2ccc(F)cc2o1
InChIInChI=1S/C12H15FN2O/c1-7(2)5-9(14)12-15-10-4-3-8(13)6-11(10)16-12/h3-4,6-7,9H,5,14H2,1-2H3
InChIKeyJLADJLRTSBZDQN-UHFFFAOYSA-N
MW222.26 g/mol
LogP3.01
Rot. Bonds3

About 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine

1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine (PubChem CID 63676371) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
PubChem CID63676371
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc2ccc(F)cc2o1
InChIInChI=1S/C12H15FN2O/c1-7(2)5-9(14)12-15-10-4-3-8(13)6-11(10)16-12/h3-4,6-7,9H,5,14H2,1-2H3
InChIKeyJLADJLRTSBZDQN-UHFFFAOYSA-N
XLogP3.01
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-fluoro-1,3-benzoxazol-2-yl)butan-1-amine
CID 63675606
1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine
CID 63675448
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
CID 82720964
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 64793422
3-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493621
2-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
CID 65222198
(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82625186
2-N-(6-fluoro-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 83834399
2-(6-fluoro-1,3-benzoxazol-2-yl)propan-2-amine
CID 63676578
2-(5-fluoro-1,3-benzoxazol-2-yl)propanenitrile
CID 83859292
1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 62791857
(2-propan-2-yl-1,3-benzoxazol-6-yl)methanamine
CID 82357425

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine (CID 63676371) is 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine is CC(C)CC(N)c1nc2ccc(F)cc2o1.
What is the InChIKey of 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
The InChIKey is JLADJLRTSBZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-7(2)5-9(14)12-15-10-4-3-8(13)6-11(10)16-12/h3-4,6-7,9H,5,14H2,1-2H3.
What are the key properties of 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine?
1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine has a molecular weight of 222.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 63676371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).