1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride

C5H11ClF3N5 — CID 177210309

IUPAC1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(N)=N/[C@H](C)C(F)(F)F
InChIInChI=1S/C5H10F3N5.ClH/c1-2(5(6,7)8)12-4(11)13-3(9)10;/h2H,1H3,(H6,9,10,11,12,13);1H/t2-;/m1./s1
InChIKeyFBQLAUHHWRAXDS-HSHFZTNMSA-N
MW233.62 g/mol
LogP0.16
Rot. Bonds1

About 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride

1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride (PubChem CID 177210309) has the molecular formula C5H11ClF3N5 and a molecular weight of 233.62 g/mol. Its IUPAC name is 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride
PubChem CID177210309
Molecular FormulaC5H11ClF3N5
Molecular Weight233.62 g/mol
Exact Mass233.07
IUPAC Name1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(N)=N/[C@H](C)C(F)(F)F
InChIInChI=1S/C5H10F3N5.ClH/c1-2(5(6,7)8)12-4(11)13-3(9)10;/h2H,1H3,(H6,9,10,11,12,13);1H/t2-;/m1./s1
InChIKeyFBQLAUHHWRAXDS-HSHFZTNMSA-N
XLogP0.16
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 50.16
H-Bond Donors ≤ 54
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-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride?
The IUPAC name of 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride (CID 177210309) is 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride?
The canonical SMILES for 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(N)=N/[C@H](C)C(F)(F)F.
What is the InChIKey of 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride?
The InChIKey is FBQLAUHHWRAXDS-HSHFZTNMSA-N. The full InChI is InChI=1S/C5H10F3N5.ClH/c1-2(5(6,7)8)12-4(11)13-3(9)10;/h2H,1H3,(H6,9,10,11,12,13);1H/t2-;/m1./s1.
What are the key properties of 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride?
1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride has a molecular weight of 233.62 g/mol, XLogP of 0.16, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 177210309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).