2,4-difluoro-6-prop-1-ynylaniline

C9H7F2N — CID 130019414

IUPAC2,4-difluoro-6-prop-1-ynylaniline
SMILESCC#Cc1cc(F)cc(F)c1N
InChIInChI=1S/C9H7F2N/c1-2-3-6-4-7(10)5-8(11)9(6)12/h4-5H,12H2,1H3
InChIKeyJKAGCKNIYKNXFR-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.92
Rot. Bonds

About 2,4-difluoro-6-prop-1-ynylaniline

2,4-difluoro-6-prop-1-ynylaniline (PubChem CID 130019414) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is 2,4-difluoro-6-prop-1-ynylaniline.

Molecular Properties

Compound Name2,4-difluoro-6-prop-1-ynylaniline
PubChem CID130019414
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name2,4-difluoro-6-prop-1-ynylaniline
SMILESCC#Cc1cc(F)cc(F)c1N
InChIInChI=1S/C9H7F2N/c1-2-3-6-4-7(10)5-8(11)9(6)12/h4-5H,12H2,1H3
InChIKeyJKAGCKNIYKNXFR-UHFFFAOYSA-N
XLogP1.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile
CID 170474860
2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline
CID 163361305
2,4-difluoro-6-methylsulfanylaniline
CID 115507618
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506548
(3R)-1-(2-amino-5-ethyl-3-fluorophenyl)penta-1,4-diyn-3-ol
CID 155032092
1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine
CID 115506498
3,5-difluoro-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 113325134
methyl 2-(2-amino-3,5-difluorophenyl)butanoate
CID 106987849
2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
CID 115507173
4-chloro-2-[2-(2-chlorophenyl)ethynyl]-6-fluoroaniline
CID 86682981
1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506512

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-prop-1-ynylaniline?
The IUPAC name of 2,4-difluoro-6-prop-1-ynylaniline (CID 130019414) is 2,4-difluoro-6-prop-1-ynylaniline.
What is the SMILES notation for 2,4-difluoro-6-prop-1-ynylaniline?
The canonical SMILES for 2,4-difluoro-6-prop-1-ynylaniline is CC#Cc1cc(F)cc(F)c1N.
What is the InChIKey of 2,4-difluoro-6-prop-1-ynylaniline?
The InChIKey is JKAGCKNIYKNXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N/c1-2-3-6-4-7(10)5-8(11)9(6)12/h4-5H,12H2,1H3.
What are the key properties of 2,4-difluoro-6-prop-1-ynylaniline?
2,4-difluoro-6-prop-1-ynylaniline has a molecular weight of 167.16 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-prop-1-ynylaniline is sourced from PubChem (CID 130019414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).