1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine

C16H14F3NOS — CID 100922140

IUPAC1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine
SMILESCc1ccc(S(=O)C/C(=N/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NOS/c1-12-7-9-14(10-8-12)22(21)11-15(16(17,18)19)20-13-5-3-2-4-6-13/h2-10H,11H2,1H3/b20-15-
InChIKeyVMTBYXPKMOVLRE-HKWRFOASSA-N
MW325.36 g/mol
LogP4.44
Rot. Bonds4

About 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine

1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine (PubChem CID 100922140) has the molecular formula C16H14F3NOS and a molecular weight of 325.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine
PubChem CID100922140
Molecular FormulaC16H14F3NOS
Molecular Weight325.36 g/mol
Exact Mass325.07
IUPAC Name1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine
SMILESCc1ccc(S(=O)C/C(=N/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NOS/c1-12-7-9-14(10-8-12)22(21)11-15(16(17,18)19)20-13-5-3-2-4-6-13/h2-10H,11H2,1H3/b20-15-
InChIKeyVMTBYXPKMOVLRE-HKWRFOASSA-N
XLogP4.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.44
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

3-phenyl-6-(trifluoromethyl)-2H-1,4-benzothiazine
CID 24905609
Methyl-oxo-phenyl-[4-(trifluoromethyl)phenyl]imino-lambda6-sulfane
CID 137652091
Methyl-oxo-phenyl-[4-(trifluoromethyl)phenyl]imino-lambda6-sulfane
CID 137654867
Methyl-oxo-phenyl-[4-(trifluoromethyl)phenyl]imino-lambda6-sulfane
CID 10709263
N-tolyl-S-difluoromethyl-S-phenylsulfoximine
CID 129828007
1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine
CID 134927590
[4-[(4-Methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene
CID 134935588
Methyl-oxo-phenyl-[3-(trifluoromethyl)phenyl]imino-lambda6-sulfane
CID 138965777
Methyl-(4-methylphenyl)-oxo-[4-(trifluoromethyl)phenyl]imino-lambda6-sulfane
CID 164667661
2-Methyl-4-phenyl-2,3-dihydro-1,5-benzothiazepine 1,1-dioxide
CID 367468
4-(4-Fluorophenyl)-2-methyl-2,3-dihydro-1,5-benzothiazepine
CID 615342
1-Isothiocyanato-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 14076025

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine?
The IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine (CID 100922140) is 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine is Cc1ccc(S(=O)C/C(=N/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine?
The InChIKey is VMTBYXPKMOVLRE-HKWRFOASSA-N. The full InChI is InChI=1S/C16H14F3NOS/c1-12-7-9-14(10-8-12)22(21)11-15(16(17,18)19)20-13-5-3-2-4-6-13/h2-10H,11H2,1H3/b20-15-.
What are the key properties of 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine?
1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine has a molecular weight of 325.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine is sourced from PubChem (CID 100922140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).