heptyl 2,5-difluoro-4-nitrobenzoate

C14H17F2NO4 — CID 104700549

IUPACheptyl 2,5-difluoro-4-nitrobenzoate
SMILESCCCCCCCOC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H17F2NO4/c1-2-3-4-5-6-7-21-14(18)10-8-12(16)13(17(19)20)9-11(10)15/h8-9H,2-7H2,1H3
InChIKeyRUFDIAXFUNHLLK-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.00
Rot. Bonds8

About heptyl 2,5-difluoro-4-nitrobenzoate

heptyl 2,5-difluoro-4-nitrobenzoate (PubChem CID 104700549) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is heptyl 2,5-difluoro-4-nitrobenzoate.

Molecular Properties

Compound Nameheptyl 2,5-difluoro-4-nitrobenzoate
PubChem CID104700549
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Nameheptyl 2,5-difluoro-4-nitrobenzoate
SMILESCCCCCCCOC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H17F2NO4/c1-2-3-4-5-6-7-21-14(18)10-8-12(16)13(17(19)20)9-11(10)15/h8-9H,2-7H2,1H3
InChIKeyRUFDIAXFUNHLLK-UHFFFAOYSA-N
XLogP4.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
icosyl 2,4-difluorobenzoate
CID 91723271
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
heptadecyl 2,5-difluorobenzoate
CID 91723296
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855

Frequently Asked Questions

What is the IUPAC name of heptyl 2,5-difluoro-4-nitrobenzoate?
The IUPAC name of heptyl 2,5-difluoro-4-nitrobenzoate (CID 104700549) is heptyl 2,5-difluoro-4-nitrobenzoate.
What is the SMILES notation for heptyl 2,5-difluoro-4-nitrobenzoate?
The canonical SMILES for heptyl 2,5-difluoro-4-nitrobenzoate is CCCCCCCOC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of heptyl 2,5-difluoro-4-nitrobenzoate?
The InChIKey is RUFDIAXFUNHLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-2-3-4-5-6-7-21-14(18)10-8-12(16)13(17(19)20)9-11(10)15/h8-9H,2-7H2,1H3.
What are the key properties of heptyl 2,5-difluoro-4-nitrobenzoate?
heptyl 2,5-difluoro-4-nitrobenzoate has a molecular weight of 301.29 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2,5-difluoro-4-nitrobenzoate is sourced from PubChem (CID 104700549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).