methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate

C16H21FN2O5 — CID 70856081

IUPACmethyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNc2cc(OC)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21FN2O5/c1-23-15-8-13(14(19(21)22)7-12(15)17)18-9-10-3-5-11(6-4-10)16(20)24-2/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyWSZYDUZFMDOHEJ-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.13
Rot. Bonds6

About methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate

methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate (PubChem CID 70856081) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
PubChem CID70856081
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Namemethyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNc2cc(OC)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21FN2O5/c1-23-15-8-13(14(19(21)22)7-12(15)17)18-9-10-3-5-11(6-4-10)16(20)24-2/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyWSZYDUZFMDOHEJ-UHFFFAOYSA-N
XLogP3.13
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
CID 172582104
3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269730
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360267
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 115301540
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 155437834
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366614

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate (CID 70856081) is methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNc2cc(OC)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate?
The InChIKey is WSZYDUZFMDOHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5/c1-23-15-8-13(14(19(21)22)7-12(15)17)18-9-10-3-5-11(6-4-10)16(20)24-2/h7-8,10-11,18H,3-6,9H2,1-2H3.
What are the key properties of methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate?
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70856081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).