3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine

C13H11F2N3O3 — CID 80728847

IUPAC3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine
SMILESNc1cccc(Nc2ccc(OC(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F2N3O3/c14-13(15)21-9-6-4-8(5-7-9)17-11-3-1-2-10(16)12(11)18(19)20/h1-7,13,17H,16H2
InChIKeySMQYNSYWJUZXSZ-UHFFFAOYSA-N
MW295.25 g/mol
LogP3.52
Rot. Bonds5

About 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine

3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80728847) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine
PubChem CID80728847
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine
SMILESNc1cccc(Nc2ccc(OC(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F2N3O3/c14-13(15)21-9-6-4-8(5-7-9)17-11-3-1-2-10(16)12(11)18(19)20/h1-7,13,17H,16H2
InChIKeySMQYNSYWJUZXSZ-UHFFFAOYSA-N
XLogP3.52
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
CID 80757754
3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80850965
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218
3-N-(2,3-dihydro-1H-inden-5-yl)-2-nitrobenzene-1,3-diamine
CID 80768030
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80762804
3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine
CID 80787648
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
CID 133350682
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine (CID 80728847) is 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine is Nc1cccc(Nc2ccc(OC(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is SMQYNSYWJUZXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c14-13(15)21-9-6-4-8(5-7-9)17-11-3-1-2-10(16)12(11)18(19)20/h1-7,13,17H,16H2.
What are the key properties of 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine?
3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 295.25 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80728847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).