2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline

C13H13FN2O3 — CID 43719162

IUPAC2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
SMILESCc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2F)o1
InChIInChI=1S/C13H13FN2O3/c1-8-3-6-13(19-8)9(2)15-12-7-10(16(17)18)4-5-11(12)14/h3-7,9,15H,1-2H3
InChIKeyHJGKQPVVIGBCIV-UHFFFAOYSA-N
MW264.26 g/mol
LogP3.81
Rot. Bonds4

About 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline

2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline (PubChem CID 43719162) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
PubChem CID43719162
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
SMILESCc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2F)o1
InChIInChI=1S/C13H13FN2O3/c1-8-3-6-13(19-8)9(2)15-12-7-10(16(17)18)4-5-11(12)14/h3-7,9,15H,1-2H3
InChIKeyHJGKQPVVIGBCIV-UHFFFAOYSA-N
XLogP3.81
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 53.81
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

2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 66101615
4-fluoro-3-[1-(5-methylfuran-2-yl)ethylamino]benzamide
CID 43701200
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 62477045
5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol
CID 63066413
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216
N-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 43718530
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
CID 104652554

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline?
The IUPAC name of 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline (CID 43719162) is 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline?
The canonical SMILES for 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline is Cc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2F)o1.
What is the InChIKey of 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline?
The InChIKey is HJGKQPVVIGBCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-8-3-6-13(19-8)9(2)15-12-7-10(16(17)18)4-5-11(12)14/h3-7,9,15H,1-2H3.
What are the key properties of 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline?
2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline has a molecular weight of 264.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline is sourced from PubChem (CID 43719162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).