(Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C17H10F3NOS — CID 66575207

IUPAC(Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(C(F)(F)F)cc1)N=C=S)c1ccccc1
InChIInChI=1S/C17H10F3NOS/c18-17(19,20)14-8-6-12(7-9-14)10-15(21-11-23)16(22)13-4-2-1-3-5-13/h1-10H/b15-10-
InChIKeyVMDKJWQYUPOHDY-GDNBJRDFSA-N
MW333.33 g/mol
LogP5.03
Rot. Bonds4

About (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 66575207) has the molecular formula C17H10F3NOS and a molecular weight of 333.33 g/mol. Its IUPAC name is (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID66575207
Molecular FormulaC17H10F3NOS
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC Name(Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(C(F)(F)F)cc1)N=C=S)c1ccccc1
InChIInChI=1S/C17H10F3NOS/c18-17(19,20)14-8-6-12(7-9-14)10-15(21-11-23)16(22)13-4-2-1-3-5-13/h1-10H/b15-10-
InChIKeyVMDKJWQYUPOHDY-GDNBJRDFSA-N
XLogP5.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
CID 162351580
(Z)-3-(4-methylphenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229425
CID 161391832
CID 161391832
1,1-diphenyl-N-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]methanimine
CID 102082770
imino-[(Z)-3-oxo-1,3-diphenylprop-1-en-2-yl]iminoazanium
CID 6333032
phenyl-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]methanone
CID 46907578
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
1-[(E)-2-nitrosoprop-1-enyl]-4-(trifluoromethyl)benzene
CID 166931724
(E)-3-[4-(trifluoromethyl)phenyl](214C)prop-2-enoic acid
CID 11579417
1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
CID 46242474
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 66575207) is (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C(=C/c1ccc(C(F)(F)F)cc1)N=C=S)c1ccccc1.
What is the InChIKey of (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is VMDKJWQYUPOHDY-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H10F3NOS/c18-17(19,20)14-8-6-12(7-9-14)10-15(21-11-23)16(22)13-4-2-1-3-5-13/h1-10H/b15-10-.
What are the key properties of (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 333.33 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 66575207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).