1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine

C12H16FN3O3 — CID 86709974

IUPAC1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine
SMILESCOc1cc(NC2CN(CCF)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-19-12-6-9(2-3-11(12)16(17)18)14-10-7-15(8-10)5-4-13/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyQJINTZMMGGYZBH-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.67
Rot. Bonds6

About 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine

1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine (PubChem CID 86709974) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine.

Molecular Properties

Compound Name1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine
PubChem CID86709974
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine
SMILESCOc1cc(NC2CN(CCF)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-19-12-6-9(2-3-11(12)16(17)18)14-10-7-15(8-10)5-4-13/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyQJINTZMMGGYZBH-UHFFFAOYSA-N
XLogP1.67
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine
CID 90381198
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
N-(3-methoxy-4-nitrophenyl)-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 133319923
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 133320558
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
CID 99857886
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one
CID 64667397
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
CID 58577234

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine?
The IUPAC name of 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine (CID 86709974) is 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine.
What is the SMILES notation for 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine?
The canonical SMILES for 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine is COc1cc(NC2CN(CCF)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine?
The InChIKey is QJINTZMMGGYZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-19-12-6-9(2-3-11(12)16(17)18)14-10-7-15(8-10)5-4-13/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine?
1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine has a molecular weight of 269.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine is sourced from PubChem (CID 86709974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).