4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

C12H15FN2O3 — CID 106099036

IUPAC4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILESNc1ccc(C(=O)NCC2(O)CCOC2)cc1F
InChIInChI=1S/C12H15FN2O3/c13-9-5-8(1-2-10(9)14)11(16)15-6-12(17)3-4-18-7-12/h1-2,5,17H,3-4,6-7,14H2,(H,15,16)
InChIKeyZCNHWZQZRRAZBI-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.29
Rot. Bonds3

About 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (PubChem CID 106099036) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
PubChem CID106099036
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILESNc1ccc(C(=O)NCC2(O)CCOC2)cc1F
InChIInChI=1S/C12H15FN2O3/c13-9-5-8(1-2-10(9)14)11(16)15-6-12(17)3-4-18-7-12/h1-2,5,17H,3-4,6-7,14H2,(H,15,16)
InChIKeyZCNHWZQZRRAZBI-UHFFFAOYSA-N
XLogP0.29
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(3-hydroxyoxolan-3-yl)methyl]-3-methoxybenzamide
CID 106099007
3-fluoro-N-[[(3S)-3-hydroxyoxolan-3-yl]methyl]-4-methoxybenzamide
CID 129413929
4-amino-3-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65118030
N-[(3-hydroxyoxolan-3-yl)methyl]naphthalene-2-carboxamide
CID 103848682
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039692
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568
4-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-3-fluorobenzamide
CID 65117358
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
CID 103849475
2,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113337991
4-amino-3-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357758
3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 106099030
3-hydroxy-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzamide
CID 103849817

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The IUPAC name of 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (CID 106099036) is 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The canonical SMILES for 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is Nc1ccc(C(=O)NCC2(O)CCOC2)cc1F.
What is the InChIKey of 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The InChIKey is ZCNHWZQZRRAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-9-5-8(1-2-10(9)14)11(16)15-6-12(17)3-4-18-7-12/h1-2,5,17H,3-4,6-7,14H2,(H,15,16).
What are the key properties of 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide has a molecular weight of 254.26 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 106099036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).