4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile

C10H6F2N2 — CID 170474860

IUPAC4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1cc(F)cc(F)c1N
InChIInChI=1S/C10H6F2N2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h5-6H,2,14H2
InChIKeyRGOCVUALIVPAGZ-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.81
Rot. Bonds

About 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile

4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile (PubChem CID 170474860) has the molecular formula C10H6F2N2 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile
PubChem CID170474860
Molecular FormulaC10H6F2N2
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1cc(F)cc(F)c1N
InChIInChI=1S/C10H6F2N2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h5-6H,2,14H2
InChIKeyRGOCVUALIVPAGZ-UHFFFAOYSA-N
XLogP1.81
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,4,6-trifluorophenyl)but-3-ynenitrile
CID 170474610
2,4-difluoro-6-prop-1-ynylaniline
CID 130019414
4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile
CID 170474857
4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile
CID 170474891
4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile
CID 170474867
4-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-ynenitrile
CID 170475304
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
CID 170475473
4-(2-fluoro-5-nitrophenyl)but-3-ynenitrile
CID 170475221
4-(4-amino-2-chlorophenyl)but-3-ynenitrile
CID 170474486
4-(2-fluoro-5-methyl-4-pyridinyl)but-3-ynenitrile
CID 170475878
4-(5-fluoro-3-pyridinyl)but-3-ynenitrile
CID 170474269

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile (CID 170474860) is 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile is N#CCC#Cc1cc(F)cc(F)c1N.
What is the InChIKey of 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile?
The InChIKey is RGOCVUALIVPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h5-6H,2,14H2.
What are the key properties of 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile?
4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile has a molecular weight of 192.17 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3,5-difluorophenyl)but-3-ynenitrile is sourced from PubChem (CID 170474860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).