(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one

C12H10ClF3O2 — CID 10802587

IUPAC(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one
SMILESCC/C(C(=O)C(F)(F)F)=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClF3O2/c1-2-9(11(18)12(14,15)16)10(17)7-3-5-8(13)6-4-7/h3-6,17H,2H2,1H3/b10-9-
InChIKeyVNJVMMGQNFBYSC-KTKRTIGZSA-N
MW278.66 g/mol
LogP4.15
Rot. Bonds3

About (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one

(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one (PubChem CID 10802587) has the molecular formula C12H10ClF3O2 and a molecular weight of 278.66 g/mol. Its IUPAC name is (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one
PubChem CID10802587
Molecular FormulaC12H10ClF3O2
Molecular Weight278.66 g/mol
Exact Mass278.03
IUPAC Name(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one
SMILESCC/C(C(=O)C(F)(F)F)=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClF3O2/c1-2-9(11(18)12(14,15)16)10(17)7-3-5-8(13)6-4-7/h3-6,17H,2H2,1H3/b10-9-
InChIKeyVNJVMMGQNFBYSC-KTKRTIGZSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chlorobenzoic acid;fluoromethane
CID 174932068
4-chloro(13C)benzoic acid
CID 66995527
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
CID 138965693
1-[4-(aminomethyl)phenyl]propan-1-one;2,2,2-trifluoroacetic acid
CID 66921022
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
1-[(4-chlorophenyl)methyl]-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 24798854
[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 140525159
1-chloro-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)benzene
CID 15339962

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one?
The IUPAC name of (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one (CID 10802587) is (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one.
What is the SMILES notation for (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one?
The canonical SMILES for (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one is CC/C(C(=O)C(F)(F)F)=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one?
The InChIKey is VNJVMMGQNFBYSC-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H10ClF3O2/c1-2-9(11(18)12(14,15)16)10(17)7-3-5-8(13)6-4-7/h3-6,17H,2H2,1H3/b10-9-.
What are the key properties of (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one?
(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one has a molecular weight of 278.66 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 10802587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).