2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline

C12H15FN2O3 — CID 107260383

IUPAC2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
SMILESCOc1cc(NC2(C)CCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O3/c1-12(4-3-5-12)14-9-7-11(18-2)10(15(16)17)6-8(9)13/h6-7,14H,3-5H2,1-2H3
InChIKeyFANDNXICGYHWFU-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.10
Rot. Bonds4

About 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline

2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline (PubChem CID 107260383) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
PubChem CID107260383
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
SMILESCOc1cc(NC2(C)CCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O3/c1-12(4-3-5-12)14-9-7-11(18-2)10(15(16)17)6-8(9)13/h6-7,14H,3-5H2,1-2H3
InChIKeyFANDNXICGYHWFU-UHFFFAOYSA-N
XLogP3.10
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.10
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

N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
CID 103883494
2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705696
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline?
The IUPAC name of 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline (CID 107260383) is 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline.
What is the SMILES notation for 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline?
The canonical SMILES for 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline is COc1cc(NC2(C)CCC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline?
The InChIKey is FANDNXICGYHWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-12(4-3-5-12)14-9-7-11(18-2)10(15(16)17)6-8(9)13/h6-7,14H,3-5H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline?
2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline has a molecular weight of 254.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline is sourced from PubChem (CID 107260383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).