1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol

C13H15F2NO4 — CID 65213354

IUPAC1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(OCC2(O)CCCCC2)cc1F
InChIInChI=1S/C13H15F2NO4/c14-9-7-12(10(15)6-11(9)16(18)19)20-8-13(17)4-2-1-3-5-13/h6-7,17H,1-5,8H2
InChIKeyDOFMYDPJTNLUHJ-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.95
Rot. Bonds4

About 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol

1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol (PubChem CID 65213354) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
PubChem CID65213354
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(OCC2(O)CCCCC2)cc1F
InChIInChI=1S/C13H15F2NO4/c14-9-7-12(10(15)6-11(9)16(18)19)20-8-13(17)4-2-1-3-5-13/h6-7,17H,1-5,8H2
InChIKeyDOFMYDPJTNLUHJ-UHFFFAOYSA-N
XLogP2.95
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.95
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

1-[(2-fluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213546
1-[(5-fluoro-2-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213300
[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol
CID 114418331
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol
CID 65208374
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol (CID 65213354) is 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(F)c(OCC2(O)CCCCC2)cc1F.
What is the InChIKey of 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol?
The InChIKey is DOFMYDPJTNLUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c14-9-7-12(10(15)6-11(9)16(18)19)20-8-13(17)4-2-1-3-5-13/h6-7,17H,1-5,8H2.
What are the key properties of 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol?
1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol has a molecular weight of 287.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol is sourced from PubChem (CID 65213354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).