N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline

C14H19FN2O2 — CID 78991405

IUPACN-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline
SMILESCC(C)CCN(c1cccc(F)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H19FN2O2/c1-10(2)8-9-16(11-6-7-11)13-5-3-4-12(15)14(13)17(18)19/h3-5,10-11H,6-9H2,1-2H3
InChIKeyRSDDMAJNQDISPK-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.75
Rot. Bonds6

About N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline

N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline (PubChem CID 78991405) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline
PubChem CID78991405
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC NameN-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline
SMILESCC(C)CCN(c1cccc(F)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H19FN2O2/c1-10(2)8-9-16(11-6-7-11)13-5-3-4-12(15)14(13)17(18)19/h3-5,10-11H,6-9H2,1-2H3
InChIKeyRSDDMAJNQDISPK-UHFFFAOYSA-N
XLogP3.75
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-N-cyclopropyl-3-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 78973859
N-(3-fluoro-2-nitrophenyl)-N-propylazetidin-3-amine
CID 66215143
ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate
CID 62007053
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106600163
N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
CID 62663637
2-(1-aminoethyl)-N-cyclopropyl-N-(3-methylbutyl)aniline
CID 78974160
2-[N-cyclopropyl-3-(ethylamino)-2-nitroanilino]ethanol
CID 80810485
3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 115548879
3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80820379
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2-methylpropyl)aniline
CID 55189077

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline?
The IUPAC name of N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline (CID 78991405) is N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline.
What is the SMILES notation for N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline?
The canonical SMILES for N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline is CC(C)CCN(c1cccc(F)c1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline?
The InChIKey is RSDDMAJNQDISPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-10(2)8-9-16(11-6-7-11)13-5-3-4-12(15)14(13)17(18)19/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline?
N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline has a molecular weight of 266.32 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline is sourced from PubChem (CID 78991405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).