guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride

C11H13ClF3N3O2 — CID 70009064

IUPACguanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride
SMILESCC(=Cc1c(F)ccc(F)c1F)C(=O)O.Cl.[H]N=C(N)N
InChIInChI=1S/C10H7F3O2.CH5N3.ClH/c1-5(10(14)15)4-6-7(11)2-3-8(12)9(6)13;2-1(3)4;/h2-4H,1H3,(H,14,15);(H5,2,3,4);1H
InChIKeyRZXWYOLOAJYYQG-UHFFFAOYSA-N
MW311.69 g/mol
LogP1.85
Rot. Bonds2

About guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride

guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride (PubChem CID 70009064) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Nameguanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride
PubChem CID70009064
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Nameguanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride
SMILESCC(=Cc1c(F)ccc(F)c1F)C(=O)O.Cl.[H]N=C(N)N
InChIInChI=1S/C10H7F3O2.CH5N3.ClH/c1-5(10(14)15)4-6-7(11)2-3-8(12)9(6)13;2-1(3)4;/h2-4H,1H3,(H,14,15);(H5,2,3,4);1H
InChIKeyRZXWYOLOAJYYQG-UHFFFAOYSA-N
XLogP1.85
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride
CID 70265356
methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 58445343
(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid
CID 170873440
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid
CID 170873106
(2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid
CID 70486561
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(E)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enoic acid
CID 55255383

Frequently Asked Questions

What is the IUPAC name of guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride?
The IUPAC name of guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride (CID 70009064) is guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride is CC(=Cc1c(F)ccc(F)c1F)C(=O)O.Cl.[H]N=C(N)N.
What is the InChIKey of guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride?
The InChIKey is RZXWYOLOAJYYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2.CH5N3.ClH/c1-5(10(14)15)4-6-7(11)2-3-8(12)9(6)13;2-1(3)4;/h2-4H,1H3,(H,14,15);(H5,2,3,4);1H.
What are the key properties of guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride?
guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride has a molecular weight of 311.69 g/mol, XLogP of 1.85, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 70009064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).