(E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine

C22H14ClF4NS — CID 87603704

IUPAC(E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
SMILESFc1ccc(S/C=C/C(=N\c2ccccc2Cl)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H14ClF4NS/c23-19-3-1-2-4-21(19)28-20(13-14-29-18-11-9-17(24)10-12-18)15-5-7-16(8-6-15)22(25,26)27/h1-14H/b14-13+,28-20+
InChIKeyMYARFFIMHXVGPT-BLAGPDLASA-N
MW435.87 g/mol
LogP7.92
Rot. Bonds5

About (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine

(E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine (PubChem CID 87603704) has the molecular formula C22H14ClF4NS and a molecular weight of 435.87 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
PubChem CID87603704
Molecular FormulaC22H14ClF4NS
Molecular Weight435.87 g/mol
Exact Mass435.05
IUPAC Name(E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
SMILESFc1ccc(S/C=C/C(=N\c2ccccc2Cl)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H14ClF4NS/c23-19-3-1-2-4-21(19)28-20(13-14-29-18-11-9-17(24)10-12-18)15-5-7-16(8-6-15)22(25,26)27/h1-14H/b14-13+,28-20+
InChIKeyMYARFFIMHXVGPT-BLAGPDLASA-N
XLogP7.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261838
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
CID 87604056
(E)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87604088
(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 175599105
(E)-1-(3-fluorophenyl)-N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87603755
(E)-N-(2-iodophenyl)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
CID 102174033
3-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 565647
N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enamide
CID 90954508
(E)-3-(3-fluorophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 25262144
(E)-1-(2-fluorophenyl)-N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87603461
1-(2-fluorophenyl)-N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 90738523
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261997

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The IUPAC name of (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine (CID 87603704) is (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The canonical SMILES for (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine is Fc1ccc(S/C=C/C(=N\c2ccccc2Cl)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The InChIKey is MYARFFIMHXVGPT-BLAGPDLASA-N. The full InChI is InChI=1S/C22H14ClF4NS/c23-19-3-1-2-4-21(19)28-20(13-14-29-18-11-9-17(24)10-12-18)15-5-7-16(8-6-15)22(25,26)27/h1-14H/b14-13+,28-20+.
What are the key properties of (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
(E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine has a molecular weight of 435.87 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine is sourced from PubChem (CID 87603704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).