N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C16H11F3N2O3S — CID 71900011

IUPACN-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(SC(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F3N2O3S/c17-16(18,19)25-14-7-4-11(5-8-14)6-9-15(22)20-12-2-1-3-13(10-12)21(23)24/h1-10H,(H,20,22)
InChIKeyLQYDFWQEVQYBPT-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.86
Rot. Bonds5

About N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 71900011) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID71900011
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC NameN-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(SC(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F3N2O3S/c17-16(18,19)25-14-7-4-11(5-8-14)6-9-15(22)20-12-2-1-3-13(10-12)21(23)24/h1-10H,(H,20,22)
InChIKeyLQYDFWQEVQYBPT-UHFFFAOYSA-N
XLogP4.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 161085008
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 71900011) is N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(SC(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is LQYDFWQEVQYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c17-16(18,19)25-14-7-4-11(5-8-14)6-9-15(22)20-12-2-1-3-13(10-12)21(23)24/h1-10H,(H,20,22).
What are the key properties of N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 368.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 71900011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).