methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate

C17H23FN2O4 — CID 118310301

IUPACmethyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CC(C)CC(C)(C)C2)cc1F
InChIInChI=1S/C17H23FN2O4/c1-10-5-11(9-17(2,3)8-10)19-14-7-13(18)12(16(21)24-4)6-15(14)20(22)23/h6-7,10-11,19H,5,8-9H2,1-4H3
InChIKeyRMCRVGKWHLIXKO-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.15
Rot. Bonds4

About methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate

methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate (PubChem CID 118310301) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
PubChem CID118310301
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Namemethyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CC(C)CC(C)(C)C2)cc1F
InChIInChI=1S/C17H23FN2O4/c1-10-5-11(9-17(2,3)8-10)19-14-7-13(18)12(16(21)24-4)6-15(14)20(22)23/h6-7,10-11,19H,5,8-9H2,1-4H3
InChIKeyRMCRVGKWHLIXKO-UHFFFAOYSA-N
XLogP4.15
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.15
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

N-Ethyl-3-nitro PABA
CID 3729086
Ferrostatin-1
CID 4068248
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
3-Nitro-4-(propylamino)benzoic acid
CID 11715556
Ethyl 4-[(2-methoxyethyl)amino]-3-nitrobenzoate
CID 16003602
Ethyl 3-nitro-4-(propylamino)benzoate
CID 16189275
4-[(2-Cyclohex-1-en-1-ylethyl)amino]-3-nitrobenzoic acid
CID 15995903
4-(Butylamino)-3-nitrobenzoic acid
CID 2829816
Methyl 3-amino-4-(cyclohexylamino)benzoate
CID 4083987
3-Nitro-4-(pentylamino)benzoic acid
CID 11492560
4-(1-Ethyl-propylamino)-3-nitro-benzoic acid
CID 11514348
4-(Sec-butylamino)-3-nitrobenzoic acid
CID 11528819

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate (CID 118310301) is methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate is COC(=O)c1cc([N+](=O)[O-])c(NC2CC(C)CC(C)(C)C2)cc1F.
What is the InChIKey of methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The InChIKey is RMCRVGKWHLIXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-10-5-11(9-17(2,3)8-10)19-14-7-13(18)12(16(21)24-4)6-15(14)20(22)23/h6-7,10-11,19H,5,8-9H2,1-4H3.
What are the key properties of methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate has a molecular weight of 338.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 118310301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).