methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate

C14H19FN2O4 — CID 104699653

IUPACmethyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
SMILESCCN(CC(C)C)c1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-5-16(8-9(2)3)12-6-10(14(18)21-4)11(15)7-13(12)17(19)20/h6-7,9H,5,8H2,1-4H3
InChIKeyYSFVJKGYSNZUMF-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.00
Rot. Bonds6

About methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate

methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate (PubChem CID 104699653) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
PubChem CID104699653
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Namemethyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
SMILESCCN(CC(C)C)c1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-5-16(8-9(2)3)12-6-10(14(18)21-4)11(15)7-13(12)17(19)20/h6-7,9H,5,8H2,1-4H3
InChIKeyYSFVJKGYSNZUMF-UHFFFAOYSA-N
XLogP3.00
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
CID 103594328
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate (CID 104699653) is methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate is CCN(CC(C)C)c1cc(C(=O)OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate?
The InChIKey is YSFVJKGYSNZUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-5-16(8-9(2)3)12-6-10(14(18)21-4)11(15)7-13(12)17(19)20/h6-7,9H,5,8H2,1-4H3.
What are the key properties of methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate?
methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate has a molecular weight of 298.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104699653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).