methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate

C18H17FN2O4 — CID 126661776

IUPACmethyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17FN2O4/c1-25-17(22)18(10-11-18)20(12-13-2-4-14(19)5-3-13)15-6-8-16(9-7-15)21(23)24/h2-9H,10-12H2,1H3
InChIKeyAVLLGUIOAIZWAB-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.45
Rot. Bonds6

About methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate

methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate (PubChem CID 126661776) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate
PubChem CID126661776
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Namemethyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17FN2O4/c1-25-17(22)18(10-11-18)20(12-13-2-4-14(19)5-3-13)15-6-8-16(9-7-15)21(23)24/h2-9H,10-12H2,1H3
InChIKeyAVLLGUIOAIZWAB-UHFFFAOYSA-N
XLogP3.45
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

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CID 174733848
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CID 67809437
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916563
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-fluorophenyl)methyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 19119950
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 87020741
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate (CID 126661776) is methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate is COC(=O)C1(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate?
The InChIKey is AVLLGUIOAIZWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-25-17(22)18(10-11-18)20(12-13-2-4-14(19)5-3-13)15-6-8-16(9-7-15)21(23)24/h2-9H,10-12H2,1H3.
What are the key properties of methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate?
methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate is sourced from PubChem (CID 126661776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).