2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline

C14H19F2N3O2 — CID 81305186

IUPAC2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline
SMILESCC(Nc1c(F)cc(F)cc1[N+](=O)[O-])C1CCCN(C)C1
InChIInChI=1S/C14H19F2N3O2/c1-9(10-4-3-5-18(2)8-10)17-14-12(16)6-11(15)7-13(14)19(20)21/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyGXCQSNDDWGYNPM-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.02
Rot. Bonds4

About 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline

2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline (PubChem CID 81305186) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline
PubChem CID81305186
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline
SMILESCC(Nc1c(F)cc(F)cc1[N+](=O)[O-])C1CCCN(C)C1
InChIInChI=1S/C14H19F2N3O2/c1-9(10-4-3-5-18(2)8-10)17-14-12(16)6-11(15)7-13(14)19(20)21/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyGXCQSNDDWGYNPM-UHFFFAOYSA-N
XLogP3.02
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.02
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

5-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]-2-nitroaniline
CID 115912433
N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
CID 115507795
2-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]-5-nitroaniline
CID 43718443
N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
CID 81310002
2-fluoro-4-[1-(1-methylpiperidin-3-yl)ethylamino]phenol
CID 64795007
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
CID 81304503
N-(2,4-difluoro-6-nitrophenyl)azetidin-3-amine
CID 81309875
2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline
CID 81310749
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
2-chloro-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43308733
2-fluoro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzamide
CID 43705145
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine
CID 61211793

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline?
The IUPAC name of 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline (CID 81305186) is 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline.
What is the SMILES notation for 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline?
The canonical SMILES for 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline is CC(Nc1c(F)cc(F)cc1[N+](=O)[O-])C1CCCN(C)C1.
What is the InChIKey of 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline?
The InChIKey is GXCQSNDDWGYNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-9(10-4-3-5-18(2)8-10)17-14-12(16)6-11(15)7-13(14)19(20)21/h6-7,9-10,17H,3-5,8H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline?
2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline has a molecular weight of 299.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline is sourced from PubChem (CID 81305186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).