N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine

C13H17F2N3O2 — CID 122157101

IUPACN-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2ccc(C(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17F2N3O2/c1-17-6-4-10(5-7-17)16-11-3-2-9(13(14)15)8-12(11)18(19)20/h2-3,8,10,13,16H,4-7H2,1H3
InChIKeyBZUUFFKZTPHQJL-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.04
Rot. Bonds4

About N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine

N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine (PubChem CID 122157101) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine
PubChem CID122157101
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC NameN-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2ccc(C(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17F2N3O2/c1-17-6-4-10(5-7-17)16-11-3-2-9(13(14)15)8-12(11)18(19)20/h2-3,8,10,13,16H,4-7H2,1H3
InChIKeyBZUUFFKZTPHQJL-UHFFFAOYSA-N
XLogP3.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.04
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

N-(4-ethoxy-2-nitrophenyl)-1-methylpiperidin-4-amine
CID 60780977
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid
CID 122538916
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 55142177

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine (CID 122157101) is N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine is CN1CCC(Nc2ccc(C(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine?
The InChIKey is BZUUFFKZTPHQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-17-6-4-10(5-7-17)16-11-3-2-9(13(14)15)8-12(11)18(19)20/h2-3,8,10,13,16H,4-7H2,1H3.
What are the key properties of N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine?
N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine has a molecular weight of 285.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 122157101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).