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

C17H23FN2O4 — CID 175177584

IUPAC[2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1F
InChIInChI=1S/C17H23FN2O4/c1-10-5-12(9-17(3,4)8-10)19-14-6-13(18)16(24-11(2)21)7-15(14)20(22)23/h6-7,10,12,19H,5,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyVSOVLTWRLQECGR-PWSUYJOCSA-N
MW338.38 g/mol
LogP4.29
Rot. Bonds4

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

[2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate (PubChem CID 175177584) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
PubChem CID175177584
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name[2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1F
InChIInChI=1S/C17H23FN2O4/c1-10-5-12(9-17(3,4)8-10)19-14-6-13(18)16(24-11(2)21)7-15(14)20(22)23/h6-7,10,12,19H,5,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyVSOVLTWRLQECGR-PWSUYJOCSA-N
XLogP4.29
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 ≤ 54.29
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate?
The IUPAC name of [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate (CID 175177584) is [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate.
What is the SMILES notation for [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate?
The canonical SMILES for [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate is CC(=O)Oc1cc([N+](=O)[O-])c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1F.
What is the InChIKey of [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate?
The InChIKey is VSOVLTWRLQECGR-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-10-5-12(9-17(3,4)8-10)19-14-6-13(18)16(24-11(2)21)7-15(14)20(22)23/h6-7,10,12,19H,5,8-9H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate?
[2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate has a molecular weight of 338.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate is sourced from PubChem (CID 175177584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).