1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine

C13H11F2N3O2 — CID 106749175

IUPAC1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11F2N3O2/c14-10-3-1-8(5-11(10)15)7-17-9-2-4-13(18(19)20)12(16)6-9/h1-6,17H,7,16H2
InChIKeyPPQFHVJORLTVRU-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.07
Rot. Bonds4

About 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749175) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749175
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11F2N3O2/c14-10-3-1-8(5-11(10)15)7-17-9-2-4-13(18(19)20)12(16)6-9/h1-6,17H,7,16H2
InChIKeyPPQFHVJORLTVRU-UHFFFAOYSA-N
XLogP3.07
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749024
N-[(3,4-difluorophenyl)methyl]-6-nitropyridin-3-amine
CID 55070897
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749067

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749175) is 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine is Nc1cc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is PPQFHVJORLTVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c14-10-3-1-8(5-11(10)15)7-17-9-2-4-13(18(19)20)12(16)6-9/h1-6,17H,7,16H2.
What are the key properties of 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 279.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).