(Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile

C9H9F5N2O — CID 117064003

IUPAC(Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile
SMILESCC(C)/C(N)=C(\C#N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5N2O/c1-4(2)6(16)5(3-15)7(17)8(10,11)9(12,13)14/h4H,16H2,1-2H3/b6-5-
InChIKeyXTLAHWQUAVXYLV-WAYWQWQTSA-N
MW256.17 g/mol
LogP2.15
Rot. Bonds3

About (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile

(Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile (PubChem CID 117064003) has the molecular formula C9H9F5N2O and a molecular weight of 256.17 g/mol. Its IUPAC name is (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile
PubChem CID117064003
Molecular FormulaC9H9F5N2O
Molecular Weight256.17 g/mol
Exact Mass256.06
IUPAC Name(Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile
SMILESCC(C)/C(N)=C(\C#N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5N2O/c1-4(2)6(16)5(3-15)7(17)8(10,11)9(12,13)14/h4H,16H2,1-2H3/b6-5-
InChIKeyXTLAHWQUAVXYLV-WAYWQWQTSA-N
XLogP2.15
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-amino-2-methylpropylidene)propanedinitrile
CID 21426735
2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 59146508
5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile
CID 154321221
(E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide
CID 87590365
bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper
CID 167430166
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
CID 11830941
sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140282
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride
CID 131719225
1-aminoethyl 2,2,3,3,3-pentafluoropropanoate
CID 175224554
(Z)-2-fluoro-3-(1,1,2,2,2-pentafluoroethyl)but-2-enedinitrile
CID 5366002
cyanamide;2-methylpropanoic acid
CID 172748410
1-methoxyethanamine;2,2,3,3,3-pentafluoropropanoic acid
CID 174560445

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile?
The IUPAC name of (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile (CID 117064003) is (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile?
The canonical SMILES for (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile is CC(C)/C(N)=C(\C#N)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile?
The InChIKey is XTLAHWQUAVXYLV-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H9F5N2O/c1-4(2)6(16)5(3-15)7(17)8(10,11)9(12,13)14/h4H,16H2,1-2H3/b6-5-.
What are the key properties of (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile?
(Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile has a molecular weight of 256.17 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile is sourced from PubChem (CID 117064003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).