(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid

C16H20F3N3O2S — CID 142618013

IUPAC(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)SC1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3N3O2S/c17-16(18,19)11-5-1-9(2-6-11)10-3-7-12(8-4-10)25-14(20)13(22-21)15(23)24/h1-2,5-6,10,12,22H,3-4,7-8,20-21H2,(H,23,24)/b14-13+
InChIKeyCIYVZSCAYBJFFD-BUHFOSPRSA-N
MW375.42 g/mol
LogP3.14
Rot. Bonds5

About (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid

(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid (PubChem CID 142618013) has the molecular formula C16H20F3N3O2S and a molecular weight of 375.42 g/mol. Its IUPAC name is (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
PubChem CID142618013
Molecular FormulaC16H20F3N3O2S
Molecular Weight375.42 g/mol
Exact Mass375.12
IUPAC Name(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)SC1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3N3O2S/c17-16(18,19)11-5-1-9(2-6-11)10-3-7-12(8-4-10)25-14(20)13(22-21)15(23)24/h1-2,5-6,10,12,22H,3-4,7-8,20-21H2,(H,23,24)/b14-13+
InChIKeyCIYVZSCAYBJFFD-BUHFOSPRSA-N
XLogP3.14
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid (CID 142618013) is (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)SC1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid?
The InChIKey is CIYVZSCAYBJFFD-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H20F3N3O2S/c17-16(18,19)11-5-1-9(2-6-11)10-3-7-12(8-4-10)25-14(20)13(22-21)15(23)24/h1-2,5-6,10,12,22H,3-4,7-8,20-21H2,(H,23,24)/b14-13+.
What are the key properties of (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid?
(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid has a molecular weight of 375.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 142618013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).