1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C14H18F3N5 — CID 21492867

IUPAC1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCC(/N=C(\N)N/C(N)=N/C1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3N5/c1-8(9-2-4-10(5-3-9)14(15,16)17)20-12(18)22-13(19)21-11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H5,18,19,20,21,22)
InChIKeyIAYSYFWQONQCCB-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.15
Rot. Bonds3

About 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 21492867) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID21492867
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCC(/N=C(\N)N/C(N)=N/C1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3N5/c1-8(9-2-4-10(5-3-9)14(15,16)17)20-12(18)22-13(19)21-11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H5,18,19,20,21,22)
InChIKeyIAYSYFWQONQCCB-UHFFFAOYSA-N
XLogP2.15
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 21492867) is 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CC(/N=C(\N)N/C(N)=N/C1CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is IAYSYFWQONQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5/c1-8(9-2-4-10(5-3-9)14(15,16)17)20-12(18)22-13(19)21-11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H5,18,19,20,21,22).
What are the key properties of 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 313.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-cyclopropylcarbamimidoyl)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 21492867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).