2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline

C14H19F2N3O2 — CID 106642895

IUPAC2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCN(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H19F2N3O2/c1-18(9-10-3-2-6-17-8-10)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
InChIKeyIJKJUFBRPPEGJZ-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.97
Rot. Bonds5

About 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline

2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 106642895) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID106642895
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCN(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H19F2N3O2/c1-18(9-10-3-2-6-17-8-10)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
InChIKeyIJKJUFBRPPEGJZ-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
CID 107174295
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643018
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642746
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
CID 106642823
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline (CID 106642895) is 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline is CN(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is IJKJUFBRPPEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-18(9-10-3-2-6-17-8-10)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-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline?
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 299.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 106642895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).