5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline

C12H15FN2O3 — CID 107302364

IUPAC5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
SMILESCOC1(CNc2cc(F)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H15FN2O3/c1-18-12(5-2-6-12)8-14-10-7-9(13)3-4-11(10)15(16)17/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyBPUVTBYYGSMPCP-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.71
Rot. Bonds5

About 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline

5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline (PubChem CID 107302364) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
PubChem CID107302364
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
SMILESCOC1(CNc2cc(F)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H15FN2O3/c1-18-12(5-2-6-12)8-14-10-7-9(13)3-4-11(10)15(16)17/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyBPUVTBYYGSMPCP-UHFFFAOYSA-N
XLogP2.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
N-[(1-methoxycyclobutyl)methyl]-5-nitroquinolin-8-amine
CID 103989717
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
5-fluoro-2-nitro-N-propylaniline
CID 50987928
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
CID 133459908

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline?
The IUPAC name of 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline (CID 107302364) is 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline is COC1(CNc2cc(F)ccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline?
The InChIKey is BPUVTBYYGSMPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-18-12(5-2-6-12)8-14-10-7-9(13)3-4-11(10)15(16)17/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline?
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline has a molecular weight of 254.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline is sourced from PubChem (CID 107302364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).