(E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride

C12H14ClF4N3O2 — CID 70265356

IUPAC(E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride
SMILESC/C(=C\c1c(F)cccc1C(F)(F)F)C(=O)O.Cl.[H]N=C(N)N
InChIInChI=1S/C11H8F4O2.CH5N3.ClH/c1-6(10(16)17)5-7-8(11(13,14)15)3-2-4-9(7)12;2-1(3)4;/h2-5H,1H3,(H,16,17);(H5,2,3,4);1H/b6-5+;;
InChIKeyPZXBWYXMYGGWHK-TXOOBNKBSA-N
MW343.71 g/mol
LogP2.59
Rot. Bonds2

About (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride

(E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride (PubChem CID 70265356) has the molecular formula C12H14ClF4N3O2 and a molecular weight of 343.71 g/mol. Its IUPAC name is (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride.

Molecular Properties

Compound Name(E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride
PubChem CID70265356
Molecular FormulaC12H14ClF4N3O2
Molecular Weight343.71 g/mol
Exact Mass343.07
IUPAC Name(E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride
SMILESC/C(=C\c1c(F)cccc1C(F)(F)F)C(=O)O.Cl.[H]N=C(N)N
InChIInChI=1S/C11H8F4O2.CH5N3.ClH/c1-6(10(16)17)5-7-8(11(13,14)15)3-2-4-9(7)12;2-1(3)4;/h2-5H,1H3,(H,16,17);(H5,2,3,4);1H/b6-5+;;
InChIKeyPZXBWYXMYGGWHK-TXOOBNKBSA-N
XLogP2.59
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.71
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride
CID 70009064
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873034
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
(E)-3-[4,5-difluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873401
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenamine
CID 77481750
[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168534170
(NE)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 22319291
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
CID 82269262
carbanide;1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone;tungsten
CID 158241209
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride?
The IUPAC name of (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride (CID 70265356) is (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride.
What is the SMILES notation for (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride?
The canonical SMILES for (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride is C/C(=C\c1c(F)cccc1C(F)(F)F)C(=O)O.Cl.[H]N=C(N)N.
What is the InChIKey of (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride?
The InChIKey is PZXBWYXMYGGWHK-TXOOBNKBSA-N. The full InChI is InChI=1S/C11H8F4O2.CH5N3.ClH/c1-6(10(16)17)5-7-8(11(13,14)15)3-2-4-9(7)12;2-1(3)4;/h2-5H,1H3,(H,16,17);(H5,2,3,4);1H/b6-5+;;.
What are the key properties of (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride?
(E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride has a molecular weight of 343.71 g/mol, XLogP of 2.59, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid;guanidine;hydrochloride is sourced from PubChem (CID 70265356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).