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

C16H20F3N3O3S — CID 142618046

IUPAC(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3N3O3S/c17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14(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+
InChIKeyBIIPEUANKWUPPF-BUHFOSPRSA-N
MW391.42 g/mol
LogP3.02
Rot. Bonds6

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

(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid (PubChem CID 142618046) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
PubChem CID142618046
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3N3O3S/c17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14(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+
InChIKeyBIIPEUANKWUPPF-BUHFOSPRSA-N
XLogP3.02
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
CID 142618013
(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene
CID 142618583
(E)-3-amino-2-hydrazinyl-3-[4-(trifluoromethoxy)phenoxy]prop-2-enoic acid
CID 142618625
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250507
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid
CID 139449209
(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
CID 142618533
(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid
CID 142617773
(Z)-3-amino-2-hydrazinyl-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enoic acid
CID 142618437
(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid
CID 142617885

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid (CID 142618046) is (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid?
The InChIKey is BIIPEUANKWUPPF-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14(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-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid?
(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid has a molecular weight of 391.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 142618046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).