2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C14H20F2IN3O — CID 120514521

IUPAC2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/C2CC(F)(F)C2)cc1.I
InChIInChI=1S/C14H19F2N3O.HI/c1-9(2)20-12-5-3-10(4-6-12)18-13(17)19-11-7-14(15,16)8-11;/h3-6,9,11H,7-8H2,1-2H3,(H3,17,18,19);1H
InChIKeyKSQGPTLDHIWUPD-UHFFFAOYSA-N
MW411.23 g/mol
LogP3.62
Rot. Bonds4

About 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 120514521) has the molecular formula C14H20F2IN3O and a molecular weight of 411.23 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID120514521
Molecular FormulaC14H20F2IN3O
Molecular Weight411.23 g/mol
Exact Mass411.06
IUPAC Name2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/C2CC(F)(F)C2)cc1.I
InChIInChI=1S/C14H19F2N3O.HI/c1-9(2)20-12-5-3-10(4-6-12)18-13(17)19-11-7-14(15,16)8-11;/h3-6,9,11H,7-8H2,1-2H3,(H3,17,18,19);1H
InChIKeyKSQGPTLDHIWUPD-UHFFFAOYSA-N
XLogP3.62
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 53.62
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 119164366
2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
CID 55068406
1-(4-propan-2-yloxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
CID 122101606
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111061464
2,2-dimethyl-3-[(4-propan-2-yloxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835183
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
(4-propan-2-yloxyphenyl)thiourea;hydrochloride
CID 139878067
2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089343
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067508
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 120514521) is 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/C2CC(F)(F)C2)cc1.I.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is KSQGPTLDHIWUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O.HI/c1-9(2)20-12-5-3-10(4-6-12)18-13(17)19-11-7-14(15,16)8-11;/h3-6,9,11H,7-8H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 411.23 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 120514521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).