(Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one

C9H6ClF3N2O — CID 2317493

IUPAC(Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one
SMILESO=C(/C(Cl)=C/Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O/c10-6(8(16)9(11,12)13)5-15-7-3-1-2-4-14-7/h1-5H,(H,14,15)/b6-5-
InChIKeyTUGYNGFEQKMPND-WAYWQWQTSA-N
MW250.61 g/mol
LogP2.71
Rot. Bonds3

About (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one

(Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one (PubChem CID 2317493) has the molecular formula C9H6ClF3N2O and a molecular weight of 250.61 g/mol. Its IUPAC name is (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one
PubChem CID2317493
Molecular FormulaC9H6ClF3N2O
Molecular Weight250.61 g/mol
Exact Mass250.01
IUPAC Name(Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one
SMILESO=C(/C(Cl)=C/Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O/c10-6(8(16)9(11,12)13)5-15-7-3-1-2-4-14-7/h1-5H,(H,14,15)/b6-5-
InChIKeyTUGYNGFEQKMPND-WAYWQWQTSA-N
XLogP2.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one
CID 6361680
(Z)-1,1,1-trifluoro-4-(pyridin-2-ylamino)pent-3-en-2-one
CID 7084676
3,3,3-trifluoro-N-pyridin-2-yl-2,2-bis(trifluoromethyl)propanamide
CID 71672608
N-[2,2-bis(benzenesulfonyl)ethenyl]pyridin-2-amine
CID 15591383
(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 5458907
cyclopropane;N-pyridin-2-ylformamide
CID 170968327
(Z)-1-phenyl-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 5310821
2-cyano-2-methyl-N-pyridin-2-ylpropanamide
CID 60778942
N-pyridin-2-yl-2-(trifluoromethylsulfanyl)acetamide
CID 2319940
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677
(Z)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 5458906
N,N'-dipyridin-2-ylbutanediamide
CID 3684644

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one?
The IUPAC name of (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one (CID 2317493) is (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one?
The canonical SMILES for (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one is O=C(/C(Cl)=C/Nc1ccccn1)C(F)(F)F.
What is the InChIKey of (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one?
The InChIKey is TUGYNGFEQKMPND-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H6ClF3N2O/c10-6(8(16)9(11,12)13)5-15-7-3-1-2-4-14-7/h1-5H,(H,14,15)/b6-5-.
What are the key properties of (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one?
(Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one has a molecular weight of 250.61 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one is sourced from PubChem (CID 2317493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).