1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone

C15H17F3N2O3 — CID 25329506

IUPAC1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H]2CCC[C@H](C(F)(F)F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17F3N2O3/c1-9(21)10-5-6-13(14(7-10)20(22)23)19-12-4-2-3-11(8-12)15(16,17)18/h5-7,11-12,19H,2-4,8H2,1H3/t11-,12-/m0/s1
InChIKeyVCGLYYJADSNVAE-RYUDHWBXSA-N
MW330.31 g/mol
LogP4.33
Rot. Bonds4

About 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone

1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone (PubChem CID 25329506) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
PubChem CID25329506
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H]2CCC[C@H](C(F)(F)F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17F3N2O3/c1-9(21)10-5-6-13(14(7-10)20(22)23)19-12-4-2-3-11(8-12)15(16,17)18/h5-7,11-12,19H,2-4,8H2,1H3/t11-,12-/m0/s1
InChIKeyVCGLYYJADSNVAE-RYUDHWBXSA-N
XLogP4.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
CID 55516517
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337237
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337240
1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
CID 133365593
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
CID 95975448
1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
CID 18144595
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758810
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone (CID 25329506) is 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone is CC(=O)c1ccc(N[C@H]2CCC[C@H](C(F)(F)F)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone?
The InChIKey is VCGLYYJADSNVAE-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-9(21)10-5-6-13(14(7-10)20(22)23)19-12-4-2-3-11(8-12)15(16,17)18/h5-7,11-12,19H,2-4,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone?
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone has a molecular weight of 330.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone is sourced from PubChem (CID 25329506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).