2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline

C14H19F2N3O2 — CID 63735964

IUPAC2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCCCC2)c(C(F)F)c1
InChIInChI=1S/C14H19F2N3O2/c15-14(16)12-10-11(19(20)21)4-5-13(12)17-6-9-18-7-2-1-3-8-18/h4-5,10,14,17H,1-3,6-9H2
InChIKeyYVTNTMKPFLCYHA-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.43
Rot. Bonds6

About 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline

2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline (PubChem CID 63735964) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
PubChem CID63735964
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCCCC2)c(C(F)F)c1
InChIInChI=1S/C14H19F2N3O2/c15-14(16)12-10-11(19(20)21)4-5-13(12)17-6-9-18-7-2-1-3-8-18/h4-5,10,14,17H,1-3,6-9H2
InChIKeyYVTNTMKPFLCYHA-UHFFFAOYSA-N
XLogP3.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.43
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-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline?
The IUPAC name of 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline (CID 63735964) is 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline.
What is the SMILES notation for 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline?
The canonical SMILES for 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCN2CCCCC2)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline?
The InChIKey is YVTNTMKPFLCYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c15-14(16)12-10-11(19(20)21)4-5-13(12)17-6-9-18-7-2-1-3-8-18/h4-5,10,14,17H,1-3,6-9H2.
What are the key properties of 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline?
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline has a molecular weight of 299.32 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline is sourced from PubChem (CID 63735964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).