2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine

C10H13F2N3O2 — CID 114384276

IUPAC2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
SMILESCc1ccc(NCC(F)(F)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13F2N3O2/c1-7-2-3-8(4-9(7)15(16)17)14-6-10(11,12)5-13/h2-4,14H,5-6,13H2,1H3
InChIKeyLFLBGUWAADOZGY-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.91
Rot. Bonds5

About 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine

2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine (PubChem CID 114384276) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound Name2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
PubChem CID114384276
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
SMILESCc1ccc(NCC(F)(F)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13F2N3O2/c1-7-2-3-8(4-9(7)15(16)17)14-6-10(11,12)5-13/h2-4,14H,5-6,13H2,1H3
InChIKeyLFLBGUWAADOZGY-UHFFFAOYSA-N
XLogP1.91
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
CID 63540997
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
CID 106145258
2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
CID 66178811
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine
CID 114384183
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
4-[(3-amino-2,2-difluoropropyl)amino]-2-methylbenzamide
CID 114384441
N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
CID 106337440
N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
CID 63237763

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine?
The IUPAC name of 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine (CID 114384276) is 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine is Cc1ccc(NCC(F)(F)CN)cc1[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine?
The InChIKey is LFLBGUWAADOZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-7-2-3-8(4-9(7)15(16)17)14-6-10(11,12)5-13/h2-4,14H,5-6,13H2,1H3.
What are the key properties of 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine?
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine has a molecular weight of 245.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 114384276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).