2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C17H16F5N3O3 — CID 111051760

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1OC(F)F
InChIInChI=1S/C17H16F5N3O3/c1-26-13-7-2-10(8-14(13)27-15(18)19)9-24-16(23)25-11-3-5-12(6-4-11)28-17(20,21)22/h2-8,15H,9H2,1H3,(H3,23,24,25)
InChIKeyKZEDBAQQRPKMDD-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.12
Rot. Bonds7

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111051760) has the molecular formula C17H16F5N3O3 and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111051760
Molecular FormulaC17H16F5N3O3
Molecular Weight405.32 g/mol
Exact Mass405.11
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1OC(F)F
InChIInChI=1S/C17H16F5N3O3/c1-26-13-7-2-10(8-14(13)27-15(18)19)9-24-16(23)25-11-3-5-12(6-4-11)28-17(20,21)22/h2-8,15H,9H2,1H3,(H3,23,24,25)
InChIKeyKZEDBAQQRPKMDD-UHFFFAOYSA-N
XLogP4.12
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051739
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111051760) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is COc1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1OC(F)F.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is KZEDBAQQRPKMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O3/c1-26-13-7-2-10(8-14(13)27-15(18)19)9-24-16(23)25-11-3-5-12(6-4-11)28-17(20,21)22/h2-8,15H,9H2,1H3,(H3,23,24,25).
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 405.32 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111051760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).