1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine

C9H17F2N3 — CID 164655466

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCC1CCC(F)(F)CC1
InChIInChI=1S/C9H17F2N3/c1-13-8(12)14-6-7-2-4-9(10,11)5-3-7/h7H,2-6H2,1H3,(H3,12,13,14)
InChIKeyXSJKWGFPYSCLPJ-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.35
Rot. Bonds2

About 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine

1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine (PubChem CID 164655466) has the molecular formula C9H17F2N3 and a molecular weight of 205.25 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine
PubChem CID164655466
Molecular FormulaC9H17F2N3
Molecular Weight205.25 g/mol
Exact Mass205.14
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCC1CCC(F)(F)CC1
InChIInChI=1S/C9H17F2N3/c1-13-8(12)14-6-7-2-4-9(10,11)5-3-7/h7H,2-6H2,1H3,(H3,12,13,14)
InChIKeyXSJKWGFPYSCLPJ-UHFFFAOYSA-N
XLogP1.35
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-[(4-hydroxycyclohexyl)methyl]-2-methylguanidine
CID 106136649
1-[(3-hydroxycyclohexyl)methyl]-2-methylguanidine
CID 103696908
1-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylguanidine
CID 65123888
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 75418999
(2S)-2-N-[(4,4-difluorocyclohexyl)methyl]propane-1,2-diamine
CID 104867709
(4,4-difluorocyclohexyl)methanol;ethane
CID 162726117
2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid
CID 139389099
1-(2-bicyclo[2.2.2]octanylmethyl)-2-methylguanidine
CID 130941577
2-methyl-1-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 103741953
N-[(3,3-difluorocyclopentyl)methyl]propanamide
CID 131084528
1-(4,4-difluorocyclohexyl)-1,2-dimethylguanidine
CID 164657652
1-(cyclobutylmethyl)-2-[(1-methoxycyclobutyl)methyl]guanidine;hydroiodide
CID 110017961

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine (CID 164655466) is 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine is C/N=C(\N)NCC1CCC(F)(F)CC1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine?
The InChIKey is XSJKWGFPYSCLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3/c1-13-8(12)14-6-7-2-4-9(10,11)5-3-7/h7H,2-6H2,1H3,(H3,12,13,14).
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine?
1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine has a molecular weight of 205.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine is sourced from PubChem (CID 164655466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).