N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide

C16H21FN2O3 — CID 10040930

IUPACN-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CC)C1CCc2c(ccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H21FN2O3/c1-3-9-18(15(20)4-2)12-6-7-13-11(10-12)5-8-14(17)16(13)19(21)22/h5,8,12H,3-4,6-7,9-10H2,1-2H3
InChIKeyFQXSTRBDFOLNFU-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.24
Rot. Bonds5

About N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide

N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide (PubChem CID 10040930) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide.

Molecular Properties

Compound NameN-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide
PubChem CID10040930
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC NameN-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CC)C1CCc2c(ccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H21FN2O3/c1-3-9-18(15(20)4-2)12-6-7-13-11(10-12)5-8-14(17)16(13)19(21)22/h5,8,12H,3-4,6-7,9-10H2,1-2H3
InChIKeyFQXSTRBDFOLNFU-UHFFFAOYSA-N
XLogP3.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide?
The IUPAC name of N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide (CID 10040930) is N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide.
What is the SMILES notation for N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide?
The canonical SMILES for N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide is CCCN(C(=O)CC)C1CCc2c(ccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide?
The InChIKey is FQXSTRBDFOLNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-3-9-18(15(20)4-2)12-6-7-13-11(10-12)5-8-14(17)16(13)19(21)22/h5,8,12H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide?
N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide has a molecular weight of 308.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide is sourced from PubChem (CID 10040930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).