2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol

C12H14F2N2O3 — CID 104952979

IUPAC2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1cc(F)c(NCC2(CCO)CC2)c(F)c1
InChIInChI=1S/C12H14F2N2O3/c13-9-5-8(16(18)19)6-10(14)11(9)15-7-12(1-2-12)3-4-17/h5-6,15,17H,1-4,7H2
InChIKeyYXFIHAVAZXQWPG-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.45
Rot. Bonds6

About 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol

2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol (PubChem CID 104952979) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
PubChem CID104952979
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1cc(F)c(NCC2(CCO)CC2)c(F)c1
InChIInChI=1S/C12H14F2N2O3/c13-9-5-8(16(18)19)6-10(14)11(9)15-7-12(1-2-12)3-4-17/h5-6,15,17H,1-4,7H2
InChIKeyYXFIHAVAZXQWPG-UHFFFAOYSA-N
XLogP2.45
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

2-[1-[(4-amino-2,6-difluoroanilino)methyl]cyclopropyl]ethanol
CID 114755776
2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114749635
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
CID 103847690
1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
CID 114048043
[1-(2,6-difluoro-4-nitroanilino)cyclobutyl]methanol
CID 103828751
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol
CID 114757008
4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114756205
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 114749790
[1-[(4-amino-2,6-difluoroanilino)methyl]cyclopropyl]methanol
CID 115454129

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol (CID 104952979) is 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol is O=[N+]([O-])c1cc(F)c(NCC2(CCO)CC2)c(F)c1.
What is the InChIKey of 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol?
The InChIKey is YXFIHAVAZXQWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-9-5-8(16(18)19)6-10(14)11(9)15-7-12(1-2-12)3-4-17/h5-6,15,17H,1-4,7H2.
What are the key properties of 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol?
2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol has a molecular weight of 272.25 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol is sourced from PubChem (CID 104952979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).