methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate

C13H15FN2O4 — CID 172582104

IUPACmethyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(CNc2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15FN2O4/c1-20-13(17)9-4-8(5-9)7-15-11-3-2-10(14)6-12(11)16(18)19/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeySHPBDCDBNPDGQZ-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.35
Rot. Bonds5

About methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate

methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate (PubChem CID 172582104) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
PubChem CID172582104
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Namemethyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(CNc2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15FN2O4/c1-20-13(17)9-4-8(5-9)7-15-11-3-2-10(14)6-12(11)16(18)19/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeySHPBDCDBNPDGQZ-UHFFFAOYSA-N
XLogP2.35
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.35
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

methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571
5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380679
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 63679959
3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
CID 103823168
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 79526020
N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115685340
3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 116737225
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate (CID 172582104) is methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate is COC(=O)C1CC(CNc2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate?
The InChIKey is SHPBDCDBNPDGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-20-13(17)9-4-8(5-9)7-15-11-3-2-10(14)6-12(11)16(18)19/h2-3,6,8-9,15H,4-5,7H2,1H3.
What are the key properties of methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate?
methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 172582104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).