2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid

C15H18F2N2O5 — CID 67283023

IUPAC2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)F)c2)CC1
InChIInChI=1S/C15H18F2N2O5/c16-15(17)12-7-10(3-6-13(12)19(22)23)18-9-1-4-11(5-2-9)24-8-14(20)21/h3,6-7,9,11,15,18H,1-2,4-5,8H2,(H,20,21)
InChIKeyBCBLVHVRSXUDJC-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid

2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid (PubChem CID 67283023) has the molecular formula C15H18F2N2O5 and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid
PubChem CID67283023
Molecular FormulaC15H18F2N2O5
Molecular Weight344.31 g/mol
Exact Mass344.12
IUPAC Name2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid
SMILESO=C(O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)F)c2)CC1
InChIInChI=1S/C15H18F2N2O5/c16-15(17)12-7-10(3-6-13(12)19(22)23)18-9-1-4-11(5-2-9)24-8-14(20)21/h3,6-7,9,11,15,18H,1-2,4-5,8H2,(H,20,21)
InChIKeyBCBLVHVRSXUDJC-UHFFFAOYSA-N
XLogP3.36
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.36
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

3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline
CID 91094744
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide
CID 58118238
N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 90149868
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
CID 159248833
CID 159248833
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
CID 118654042
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
CID 58118102
2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804157
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid (CID 67283023) is 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid is O=C(O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)F)c2)CC1.
What is the InChIKey of 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid?
The InChIKey is BCBLVHVRSXUDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O5/c16-15(17)12-7-10(3-6-13(12)19(22)23)18-9-1-4-11(5-2-9)24-8-14(20)21/h3,6-7,9,11,15,18H,1-2,4-5,8H2,(H,20,21).
What are the key properties of 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid?
2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid has a molecular weight of 344.31 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 67283023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).