1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol

C17H23FN2O5 — CID 129284011

IUPAC1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
SMILESCC(C)(O)C(F)C1(C)Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2O1
InChIInChI=1S/C17H23FN2O5/c1-16(2,21)15(18)17(3)10-11-8-13(20(22)23)12(9-14(11)25-17)19-4-6-24-7-5-19/h8-9,15,21H,4-7,10H2,1-3H3
InChIKeyRXAWCCAVFYAHDS-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.23
Rot. Bonds4

About 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol

1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol (PubChem CID 129284011) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
PubChem CID129284011
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Name1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
SMILESCC(C)(O)C(F)C1(C)Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2O1
InChIInChI=1S/C17H23FN2O5/c1-16(2,21)15(18)17(3)10-11-8-13(20(22)23)12(9-14(11)25-17)19-4-6-24-7-5-19/h8-9,15,21H,4-7,10H2,1-3H3
InChIKeyRXAWCCAVFYAHDS-UHFFFAOYSA-N
XLogP2.23
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol
CID 129284023
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid
CID 129284113
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol
CID 129284153
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]
CID 129283979
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
CID 129298761
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235
7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 129284369

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol?
The IUPAC name of 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol (CID 129284011) is 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol.
What is the SMILES notation for 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol?
The canonical SMILES for 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol is CC(C)(O)C(F)C1(C)Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2O1.
What is the InChIKey of 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol?
The InChIKey is RXAWCCAVFYAHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-16(2,21)15(18)17(3)10-11-8-13(20(22)23)12(9-14(11)25-17)19-4-6-24-7-5-19/h8-9,15,21H,4-7,10H2,1-3H3.
What are the key properties of 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol?
1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol has a molecular weight of 354.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol is sourced from PubChem (CID 129284011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).