2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine

C21H23Cl2F3N4O2 — CID 91141826

IUPAC2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine
SMILESCC(C)(C)C(=O)NN/C(N)=N/Cc1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIInChI=1S/C21H23Cl2F3N4O2/c1-21(2,3)19(31)29-30-20(27)28-9-12-5-4-11(6-16(12)24)14-7-13(22)8-15(23)18(14)32-10-17(25)26/h4-8,17H,9-10H2,1-3H3,(H,29,31)(H3,27,28,30)
InChIKeyQTCLESYUFDCQOU-UHFFFAOYSA-N
MW491.34 g/mol
LogP4.93
Rot. Bonds6

About 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine

2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine (PubChem CID 91141826) has the molecular formula C21H23Cl2F3N4O2 and a molecular weight of 491.34 g/mol. Its IUPAC name is 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine.

Molecular Properties

Compound Name2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine
PubChem CID91141826
Molecular FormulaC21H23Cl2F3N4O2
Molecular Weight491.34 g/mol
Exact Mass490.12
IUPAC Name2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine
SMILESCC(C)(C)C(=O)NN/C(N)=N/Cc1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIInChI=1S/C21H23Cl2F3N4O2/c1-21(2,3)19(31)29-30-20(27)28-9-12-5-4-11(6-16(12)24)14-7-13(22)8-15(23)18(14)32-10-17(25)26/h4-8,17H,9-10H2,1-3H3,(H,29,31)(H3,27,28,30)
InChIKeyQTCLESYUFDCQOU-UHFFFAOYSA-N
XLogP4.93
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethanamine
CID 86667255
[[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]-methylcarbamoyl]-ethylamino]carbamic acid
CID 87457809
1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
CID 90721230
[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid
CID 151901770
9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate
CID 88921491
N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 123626342
1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine
CID 91182424
1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea
CID 89039178
3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea
CID 90706567
2-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]ethanamine
CID 60922555
N-[[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 54939665
3,5-dichloro-2-(2,2-difluoroethoxy)aniline
CID 19622891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine?
The IUPAC name of 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine (CID 91141826) is 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine.
What is the SMILES notation for 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine?
The canonical SMILES for 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine is CC(C)(C)C(=O)NN/C(N)=N/Cc1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F.
What is the InChIKey of 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine?
The InChIKey is QTCLESYUFDCQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F3N4O2/c1-21(2,3)19(31)29-30-20(27)28-9-12-5-4-11(6-16(12)24)14-7-13(22)8-15(23)18(14)32-10-17(25)26/h4-8,17H,9-10H2,1-3H3,(H,29,31)(H3,27,28,30).
What are the key properties of 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine?
2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine has a molecular weight of 491.34 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine is sourced from PubChem (CID 91141826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).