3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline

C14H14F2N2O3 — CID 115507851

IUPAC3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
SMILESCC(CCc1ccco1)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H14F2N2O3/c1-9(4-5-11-3-2-6-21-11)17-13-8-10(15)7-12(16)14(13)18(19)20/h2-3,6-9,17H,4-5H2,1H3
InChIKeyTWERAXQUWUSXNX-UHFFFAOYSA-N
MW296.27 g/mol
LogP3.90
Rot. Bonds6

About 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline

3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline (PubChem CID 115507851) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline.

Molecular Properties

Compound Name3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
PubChem CID115507851
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
SMILESCC(CCc1ccco1)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H14F2N2O3/c1-9(4-5-11-3-2-6-21-11)17-13-8-10(15)7-12(16)14(13)18(19)20/h2-3,6-9,17H,4-5H2,1H3
InChIKeyTWERAXQUWUSXNX-UHFFFAOYSA-N
XLogP3.90
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 53.90
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

4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
3-fluoro-1-N-[4-(furan-2-yl)butan-2-yl]benzene-1,2-diamine
CID 54968206
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
CID 104815065
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
CID 62100387
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 43684512
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-4-nitropyridin-2-amine
CID 103888310
N-[4-(furan-2-yl)butan-2-yl]-5-methyl-3-nitropyridin-2-amine
CID 66280485
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
CID 63670300

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline?
The IUPAC name of 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline (CID 115507851) is 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline.
What is the SMILES notation for 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline?
The canonical SMILES for 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline is CC(CCc1ccco1)Nc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline?
The InChIKey is TWERAXQUWUSXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-9(4-5-11-3-2-6-21-11)17-13-8-10(15)7-12(16)14(13)18(19)20/h2-3,6-9,17H,4-5H2,1H3.
What are the key properties of 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline?
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline has a molecular weight of 296.27 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline is sourced from PubChem (CID 115507851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).