(Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane

C21H23F6NS — CID 143472913

IUPAC(Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane
SMILESCC.CC(C)(C)S/N=C(/c1ccc(F)cc1)c1cc(F)cc(C(F)(F)C(F)F)c1
InChIInChI=1S/C19H17F6NS.C2H6/c1-18(2,3)27-26-16(11-4-6-14(20)7-5-11)12-8-13(10-15(21)9-12)19(24,25)17(22)23;1-2/h4-10,17H,1-3H3;1-2H3/b26-16-;
InChIKeyGGFRWQLTHQLMIC-JCCIBZBCSA-N
MW435.48 g/mol
LogP7.63
Rot. Bonds5

About (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane

(Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane (PubChem CID 143472913) has the molecular formula C21H23F6NS and a molecular weight of 435.48 g/mol. Its IUPAC name is (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane.

Molecular Properties

Compound Name(Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane
PubChem CID143472913
Molecular FormulaC21H23F6NS
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name(Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane
SMILESCC.CC(C)(C)S/N=C(/c1ccc(F)cc1)c1cc(F)cc(C(F)(F)C(F)F)c1
InChIInChI=1S/C19H17F6NS.C2H6/c1-18(2,3)27-26-16(11-4-6-14(20)7-5-11)12-8-13(10-15(21)9-12)19(24,25)17(22)23;1-2/h4-10,17H,1-3H3;1-2H3/b26-16-;
InChIKeyGGFRWQLTHQLMIC-JCCIBZBCSA-N
XLogP7.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 161087576
(Z)-N-tert-butylsulfanyl-1-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]ethanimine
CID 144795550
1-(3,5-difluorophenyl)-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 64759777
(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;(R)-N-[(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 157491784
2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 146008732
1-[4-(1,1,2,2-tetrafluoroethyl)phenyl]ethanone
CID 84724573
1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane
CID 143471744
4-fluoro-2-methylsulfanyl-1-(trifluoromethyl)benzene
CID 129162706
trimethyl-[3-(1,1,2,2-tetrafluoroethyl)phenyl]silane
CID 138756095
1,2-bis(4-fluorophenyl)-2-methylpropan-1-one
CID 64757736
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-phenyl-1-pyrimidin-2-ylmethanimine
CID 88974937
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209

Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane?
The IUPAC name of (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane (CID 143472913) is (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane.
What is the SMILES notation for (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane?
The canonical SMILES for (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane is CC.CC(C)(C)S/N=C(/c1ccc(F)cc1)c1cc(F)cc(C(F)(F)C(F)F)c1.
What is the InChIKey of (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane?
The InChIKey is GGFRWQLTHQLMIC-JCCIBZBCSA-N. The full InChI is InChI=1S/C19H17F6NS.C2H6/c1-18(2,3)27-26-16(11-4-6-14(20)7-5-11)12-8-13(10-15(21)9-12)19(24,25)17(22)23;1-2/h4-10,17H,1-3H3;1-2H3/b26-16-;.
What are the key properties of (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane?
(Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane has a molecular weight of 435.48 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane is sourced from PubChem (CID 143472913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).