3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane

C15H17ClFNO3 — CID 66344932

IUPAC3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
SMILESO=[N+]([O-])c1ccc(OC2CC(Cl)C23CCCCC3)c(F)c1
InChIInChI=1S/C15H17ClFNO3/c16-13-9-14(15(13)6-2-1-3-7-15)21-12-5-4-10(18(19)20)8-11(12)17/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyCOSBLNGLGZSCDX-UHFFFAOYSA-N
MW313.76 g/mol
LogP4.44
Rot. Bonds3

About 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane

3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane (PubChem CID 66344932) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
PubChem CID66344932
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
SMILESO=[N+]([O-])c1ccc(OC2CC(Cl)C23CCCCC3)c(F)c1
InChIInChI=1S/C15H17ClFNO3/c16-13-9-14(15(13)6-2-1-3-7-15)21-12-5-4-10(18(19)20)8-11(12)17/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyCOSBLNGLGZSCDX-UHFFFAOYSA-N
XLogP4.44
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
CID 66343285
3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832520
3-chloro-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane
CID 66345162
1-[(2-fluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213546
cis-(1S,2R)-4,4-difluoro-2-(2-fluoro-4-nitrophenoxy)cyclopentan-1-ol
CID 139548238
3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
CID 107719170
3-chloro-1-(5-fluoro-2-methylphenoxy)spiro[3.4]octane
CID 102988661
1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane
CID 66345790
3-chloro-1-(2-fluoro-3-methylphenoxy)spiro[3.4]octane
CID 107662297
3-(2-fluoro-4-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 104673652

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane?
The IUPAC name of 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane (CID 66344932) is 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane is O=[N+]([O-])c1ccc(OC2CC(Cl)C23CCCCC3)c(F)c1.
What is the InChIKey of 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane?
The InChIKey is COSBLNGLGZSCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c16-13-9-14(15(13)6-2-1-3-7-15)21-12-5-4-10(18(19)20)8-11(12)17/h4-5,8,13-14H,1-3,6-7,9H2.
What are the key properties of 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane?
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane has a molecular weight of 313.76 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane is sourced from PubChem (CID 66344932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).