N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine

C12H15F2N3O2 — CID 115507795

IUPACN-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
SMILESCN1CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15F2N3O2/c1-16-4-2-3-9(7-16)15-11-6-8(13)5-10(14)12(11)17(18)19/h5-6,9,15H,2-4,7H2,1H3
InChIKeyMTMHVCIXMHPKEV-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.38
Rot. Bonds3

About N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine

N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine (PubChem CID 115507795) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine.

Molecular Properties

Compound NameN-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
PubChem CID115507795
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC NameN-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
SMILESCN1CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15F2N3O2/c1-16-4-2-3-9(7-16)15-11-6-8(13)5-10(14)12(11)17(18)19/h5-6,9,15H,2-4,7H2,1H3
InChIKeyMTMHVCIXMHPKEV-UHFFFAOYSA-N
XLogP2.38
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.38
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-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115507980
N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115508041
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 115507852
1-methyl-N-(2-methyl-5-nitrophenyl)piperidin-3-amine
CID 62590133
2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline
CID 81305186
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
2-(3,5-difluoro-2-nitroanilino)cyclohexan-1-ol
CID 115507892
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744
5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine
CID 156697251
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine
CID 61211793
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine?
The IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine (CID 115507795) is N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine.
What is the SMILES notation for N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine?
The canonical SMILES for N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine is CN1CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine?
The InChIKey is MTMHVCIXMHPKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-16-4-2-3-9(7-16)15-11-6-8(13)5-10(14)12(11)17(18)19/h5-6,9,15H,2-4,7H2,1H3.
What are the key properties of N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine?
N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine has a molecular weight of 271.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine is sourced from PubChem (CID 115507795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).