trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol

C13H16F2N2O4 — CID 133495377

IUPACtrans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)cc1OC(F)F
InChIInChI=1S/C13H16F2N2O4/c14-13(15)21-12-7-8(5-6-10(12)17(19)20)16-9-3-1-2-4-11(9)18/h5-7,9,11,13,16,18H,1-4H2/t9-,11-/m0/s1
InChIKeySLGFTSSIKWPZLN-ONGXEEELSA-N
MW302.28 g/mol
LogP2.91
Rot. Bonds5

About trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol

trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol (PubChem CID 133495377) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
PubChem CID133495377
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Nametrans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)cc1OC(F)F
InChIInChI=1S/C13H16F2N2O4/c14-13(15)21-12-7-8(5-6-10(12)17(19)20)16-9-3-1-2-4-11(9)18/h5-7,9,11,13,16,18H,1-4H2/t9-,11-/m0/s1
InChIKeySLGFTSSIKWPZLN-ONGXEEELSA-N
XLogP2.91
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
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

cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
CID 99857886
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 133495358
N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
CID 100638219
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039
N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
CID 133330169
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol (CID 133495377) is trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol is O=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)cc1OC(F)F.
What is the InChIKey of trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol?
The InChIKey is SLGFTSSIKWPZLN-ONGXEEELSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c14-13(15)21-12-7-8(5-6-10(12)17(19)20)16-9-3-1-2-4-11(9)18/h5-7,9,11,13,16,18H,1-4H2/t9-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol?
trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol has a molecular weight of 302.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol is sourced from PubChem (CID 133495377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).