2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline

C14H19F2N3O2 — CID 63734085

IUPAC2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
SMILESCN1CCCC(CNc2ccc([N+](=O)[O-])cc2C(F)F)C1
InChIInChI=1S/C14H19F2N3O2/c1-18-6-2-3-10(9-18)8-17-13-5-4-11(19(20)21)7-12(13)14(15)16/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3
InChIKeyQSTTUNPEKDPCLW-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.29
Rot. Bonds5

About 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline

2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline (PubChem CID 63734085) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
PubChem CID63734085
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
SMILESCN1CCCC(CNc2ccc([N+](=O)[O-])cc2C(F)F)C1
InChIInChI=1S/C14H19F2N3O2/c1-18-6-2-3-10(9-18)8-17-13-5-4-11(19(20)21)7-12(13)14(15)16/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3
InChIKeyQSTTUNPEKDPCLW-UHFFFAOYSA-N
XLogP3.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.29
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'}

Analyze 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline (CID 63734085) is 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline is CN1CCCC(CNc2ccc([N+](=O)[O-])cc2C(F)F)C1.
What is the InChIKey of 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline?
The InChIKey is QSTTUNPEKDPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-18-6-2-3-10(9-18)8-17-13-5-4-11(19(20)21)7-12(13)14(15)16/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3.
What are the key properties of 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline?
2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline has a molecular weight of 299.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 63734085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).