N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline

C11H14F2N2O3 — CID 113325521

IUPACN-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
SMILESCCOCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-3-18-6-7(2)14-10-5-8(12)4-9(13)11(10)15(16)17/h4-5,7,14H,3,6H2,1-2H3
InChIKeySFTHXKYJXIPTBJ-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.71
Rot. Bonds6

About N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline

N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline (PubChem CID 113325521) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
PubChem CID113325521
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC NameN-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
SMILESCCOCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-3-18-6-7(2)14-10-5-8(12)4-9(13)11(10)15(16)17/h4-5,7,14H,3,6H2,1-2H3
InChIKeySFTHXKYJXIPTBJ-UHFFFAOYSA-N
XLogP2.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
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3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
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(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
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3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
N-(1-ethoxypropan-2-yl)-2-fluoro-5-methylaniline
CID 115923021
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
2-(3,5-difluoro-2-nitroanilino)butanedioic acid
CID 115507496
3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
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CID 103585345

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline?
The IUPAC name of N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline (CID 113325521) is N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline.
What is the SMILES notation for N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline?
The canonical SMILES for N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline is CCOCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline?
The InChIKey is SFTHXKYJXIPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-3-18-6-7(2)14-10-5-8(12)4-9(13)11(10)15(16)17/h4-5,7,14H,3,6H2,1-2H3.
What are the key properties of N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline?
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline has a molecular weight of 260.24 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline is sourced from PubChem (CID 113325521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).