2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine

C13H16ClF2N3O — CID 111708611

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H16ClF2N3O/c1-8(2)6-18-13(17)19-7-9-5-10(14)3-4-11(9)20-12(15)16/h3-5,12H,1,6-7H2,2H3,(H3,17,18,19)
InChIKeyHKDUDGQOLOLSAL-UHFFFAOYSA-N
MW303.74 g/mol
LogP2.92
Rot. Bonds6

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111708611) has the molecular formula C13H16ClF2N3O and a molecular weight of 303.74 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID111708611
Molecular FormulaC13H16ClF2N3O
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H16ClF2N3O/c1-8(2)6-18-13(17)19-7-9-5-10(14)3-4-11(9)20-12(15)16/h3-5,12H,1,6-7H2,2H3,(H3,17,18,19)
InChIKeyHKDUDGQOLOLSAL-UHFFFAOYSA-N
XLogP2.92
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 52.92
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[3-(4-chlorophenoxy)propylimino]-2-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136033421
N6-[3-(4-chlorophenoxy)propyl]-2-(4-fluorophenyl)-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 136033420
N6-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 136033422
1-(5-chloro-2-methoxyphenyl)-N-methylmethanamine
CID 4723324
[(5-Chloro-2-methoxyphenyl)methyl](methyl)amine hydrochloride
CID 17331820
N-(5-chloro-2-methoxybenzyl)propan-1-amine
CID 4723325
N-(5-chloro-2-methoxybenzyl)prop-2-en-1-amine
CID 4723332
N-(5-chloro-2-methoxybenzyl)-N-[2-(dimethylamino)ethyl]amine
CID 4723350
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 43234480
2-[(3-Chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 86779407
(3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine
CID 11695264
(5-Chloro-2-methoxyphenyl)methanamine
CID 15548035

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine (CID 111708611) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is HKDUDGQOLOLSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N3O/c1-8(2)6-18-13(17)19-7-9-5-10(14)3-4-11(9)20-12(15)16/h3-5,12H,1,6-7H2,2H3,(H3,17,18,19).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 303.74 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111708611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).