3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine

C9H8F2N2O2 — CID 169464151

IUPAC3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine
SMILESNCC=Cc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F2N2O2/c10-7-4-6(2-1-3-12)9(13(14)15)8(11)5-7/h1-2,4-5H,3,12H2
InChIKeyHONOQYOQOXCSJK-UHFFFAOYSA-N
MW214.17 g/mol
LogP1.84
Rot. Bonds3

About 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine

3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine (PubChem CID 169464151) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine
PubChem CID169464151
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Name3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine
SMILESNCC=Cc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F2N2O2/c10-7-4-6(2-1-3-12)9(13(14)15)8(11)5-7/h1-2,4-5H,3,12H2
InChIKeyHONOQYOQOXCSJK-UHFFFAOYSA-N
XLogP1.84
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene
CID 169462362
9H-fluoren-9-ylmethyl N-[4-(3,5-difluoro-2-nitrophenyl)but-3-enyl]carbamate
CID 170492915
3-(2,5-difluorophenyl)prop-2-en-1-amine
CID 76997167
3-(3-aminoprop-1-enyl)-2-nitroaniline
CID 169463868
4-(3-fluoro-2-nitrophenyl)but-3-enamide
CID 170798325
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
CID 170798572
2-(3-aminoprop-1-enyl)-4-nitroaniline
CID 169463865
3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
CID 169464149
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine (CID 169464151) is 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine is NCC=Cc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine?
The InChIKey is HONOQYOQOXCSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c10-7-4-6(2-1-3-12)9(13(14)15)8(11)5-7/h1-2,4-5H,3,12H2.
What are the key properties of 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine?
3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine has a molecular weight of 214.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 169464151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).