methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate

C17H23FN2O4 — CID 118310394

IUPACmethyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(F)cc1N[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C17H23FN2O4/c1-10-5-11(9-17(2,3)8-10)19-14-7-13(18)15(20(22)23)6-12(14)16(21)24-4/h6-7,10-11,19H,5,8-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyPXRCCGLOHVQVKE-MNOVXSKESA-N
MW338.38 g/mol
LogP4.15
Rot. Bonds4

About methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate

methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate (PubChem CID 118310394) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
PubChem CID118310394
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Namemethyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(F)cc1N[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C17H23FN2O4/c1-10-5-11(9-17(2,3)8-10)19-14-7-13(18)15(20(22)23)6-12(14)16(21)24-4/h6-7,10-11,19H,5,8-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyPXRCCGLOHVQVKE-MNOVXSKESA-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

methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118310301
methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 140888433
[2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
CID 175165823
methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118311068
methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 160757381
methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321992
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate (CID 118310394) is methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate is COC(=O)c1cc([N+](=O)[O-])c(F)cc1N[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The InChIKey is PXRCCGLOHVQVKE-MNOVXSKESA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-10-5-11(9-17(2,3)8-10)19-14-7-13(18)15(20(22)23)6-12(14)16(21)24-4/h6-7,10-11,19H,5,8-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
methyl 4-fluoro-5-nitro-2-[[(1S,5S)-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 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate is sourced from PubChem (CID 118310394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).