propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate

C14H19FN2O4 — CID 18695390

IUPACpropan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate
SMILESCC(C)OC(=O)CCCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-10(2)21-14(18)5-3-4-8-16-12-9-11(15)6-7-13(12)17(19)20/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyOSJINCBLOCGPGY-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.27
Rot. Bonds8

About propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate

propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate (PubChem CID 18695390) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate
PubChem CID18695390
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Namepropan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate
SMILESCC(C)OC(=O)CCCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-10(2)21-14(18)5-3-4-8-16-12-9-11(15)6-7-13(12)17(19)20/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyOSJINCBLOCGPGY-UHFFFAOYSA-N
XLogP3.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
CID 62376068
5-fluoro-2-nitro-N-propylaniline
CID 50987928
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
methyl 6-(2,5-difluoroanilino)hexanoate
CID 82538918

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate?
The IUPAC name of propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate (CID 18695390) is propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate.
What is the SMILES notation for propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate?
The canonical SMILES for propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate is CC(C)OC(=O)CCCCNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate?
The InChIKey is OSJINCBLOCGPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-10(2)21-14(18)5-3-4-8-16-12-9-11(15)6-7-13(12)17(19)20/h6-7,9-10,16H,3-5,8H2,1-2H3.
What are the key properties of propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate?
propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate has a molecular weight of 298.31 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate is sourced from PubChem (CID 18695390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).