N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline

C14H13FN2O3 — CID 80753176

IUPACN-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(N(Cc2ccco2)C2CC2)c1
InChIInChI=1S/C14H13FN2O3/c15-10-6-12(8-13(7-10)17(18)19)16(11-3-4-11)9-14-2-1-5-20-14/h1-2,5-8,11H,3-4,9H2
InChIKeyZCQLCQLDTBWQEF-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.50
Rot. Bonds5

About N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline

N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline (PubChem CID 80753176) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline
PubChem CID80753176
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC NameN-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(N(Cc2ccco2)C2CC2)c1
InChIInChI=1S/C14H13FN2O3/c15-10-6-12(8-13(7-10)17(18)19)16(11-3-4-11)9-14-2-1-5-20-14/h1-2,5-8,11H,3-4,9H2
InChIKeyZCQLCQLDTBWQEF-UHFFFAOYSA-N
XLogP3.50
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

[3-[cyclopropyl(furan-2-ylmethyl)amino]-5-fluorophenyl]methanol
CID 106529823
3-(2-aminoethyl)-N-cyclopropyl-5-fluoro-N-(furan-2-ylmethyl)aniline
CID 106532772
4-N-cyclopropyl-4-N-(furan-2-ylmethyl)-2-methylbenzene-1,4-diamine
CID 55003816
N-cyclopentyl-2-fluoro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 87024565
4-[cyclopropyl(furan-2-ylmethyl)amino]benzaldehyde
CID 55003500
4-[cyclopropyl(furan-2-ylmethyl)amino]-2-methylbenzaldehyde
CID 55038382
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
CID 80752921
3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779068
4-amino-3-[cyclopropyl(furan-2-ylmethyl)amino]benzenesulfonamide
CID 82900371
N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
CID 55205151
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 42664603

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline?
The IUPAC name of N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline (CID 80753176) is N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline.
What is the SMILES notation for N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline?
The canonical SMILES for N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline is O=[N+]([O-])c1cc(F)cc(N(Cc2ccco2)C2CC2)c1.
What is the InChIKey of N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline?
The InChIKey is ZCQLCQLDTBWQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c15-10-6-12(8-13(7-10)17(18)19)16(11-3-4-11)9-14-2-1-5-20-14/h1-2,5-8,11H,3-4,9H2.
What are the key properties of N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline?
N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline has a molecular weight of 276.27 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline is sourced from PubChem (CID 80753176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).