1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine

C14H27F2N3 — CID 109482645

IUPAC1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine
SMILESC/N=C(\NCC(F)F)NC(C)CCC1CCCCC1
InChIInChI=1S/C14H27F2N3/c1-11(8-9-12-6-4-3-5-7-12)19-14(17-2)18-10-13(15)16/h11-13H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyHSOKBMMOLYSUCG-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.17
Rot. Bonds6

About 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine

1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine (PubChem CID 109482645) has the molecular formula C14H27F2N3 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine
PubChem CID109482645
Molecular FormulaC14H27F2N3
Molecular Weight275.39 g/mol
Exact Mass275.22
IUPAC Name1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine
SMILESC/N=C(\NCC(F)F)NC(C)CCC1CCCCC1
InChIInChI=1S/C14H27F2N3/c1-11(8-9-12-6-4-3-5-7-12)19-14(17-2)18-10-13(15)16/h11-13H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyHSOKBMMOLYSUCG-UHFFFAOYSA-N
XLogP3.17
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine (CID 109482645) is 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine is C/N=C(\NCC(F)F)NC(C)CCC1CCCCC1.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine?
The InChIKey is HSOKBMMOLYSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2N3/c1-11(8-9-12-6-4-3-5-7-12)19-14(17-2)18-10-13(15)16/h11-13H,3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine?
1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine has a molecular weight of 275.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-3-(2,2-difluoroethyl)-2-methylguanidine is sourced from PubChem (CID 109482645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).