4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one

C11H12F2N2O2 — CID 84630179

IUPAC4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one
SMILESNCCCN1C(=O)COc2cc(F)cc(F)c21
InChIInChI=1S/C11H12F2N2O2/c12-7-4-8(13)11-9(5-7)17-6-10(16)15(11)3-1-2-14/h4-5H,1-3,6,14H2
InChIKeyMXVQJMYTSHEWEL-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.04
Rot. Bonds3

About 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one

4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one (PubChem CID 84630179) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one
PubChem CID84630179
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one
SMILESNCCCN1C(=O)COc2cc(F)cc(F)c21
InChIInChI=1S/C11H12F2N2O2/c12-7-4-8(13)11-9(5-7)17-6-10(16)15(11)3-1-2-14/h4-5H,1-3,6,14H2
InChIKeyMXVQJMYTSHEWEL-UHFFFAOYSA-N
XLogP1.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one
CID 82142367
4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one
CID 68908173
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
5-amino-4-butyl-1,4-benzoxazin-3-one
CID 82346066
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 82346099
N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 20887617
4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one
CID 68911050
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one (CID 84630179) is 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one is NCCCN1C(=O)COc2cc(F)cc(F)c21.
What is the InChIKey of 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one?
The InChIKey is MXVQJMYTSHEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-7-4-8(13)11-9(5-7)17-6-10(16)15(11)3-1-2-14/h4-5H,1-3,6,14H2.
What are the key properties of 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one?
4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one has a molecular weight of 242.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 84630179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).