N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine

C14H11FN2O4 — CID 43443589

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1ccc(F)cc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11FN2O4/c15-10-1-3-12(17(18)19)9(5-10)7-16-11-2-4-13-14(6-11)21-8-20-13/h1-6,16H,7-8H2
InChIKeyHBRQDSPKMGUAQR-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.07
Rot. Bonds4

About N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine

N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 43443589) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID43443589
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1ccc(F)cc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11FN2O4/c15-10-1-3-12(17(18)19)9(5-10)7-16-11-2-4-13-14(6-11)21-8-20-13/h1-6,16H,7-8H2
InChIKeyHBRQDSPKMGUAQR-UHFFFAOYSA-N
XLogP3.07
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 63745620
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749067
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
N-[(5-fluoro-2-nitrophenyl)methyl]-2-iodoaniline
CID 43443611
2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
CID 113357136

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine (CID 43443589) is N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine is O=[N+]([O-])c1ccc(F)cc1CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is HBRQDSPKMGUAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-10-1-3-12(17(18)19)9(5-10)7-16-11-2-4-13-14(6-11)21-8-20-13/h1-6,16H,7-8H2.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 290.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43443589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).