2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride

C8H17ClF3N5 — CID 176536246

IUPAC2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N\CCCC)NC(F)(F)CF
InChIInChI=1S/C8H16F3N5.ClH/c1-2-3-4-14-7(15-6(12)13)16-8(10,11)5-9;/h2-5H2,1H3,(H5,12,13,14,15,16);1H
InChIKeyVDSSSHVCRFFWGU-UHFFFAOYSA-N
MW275.71 g/mol
LogP1.20
Rot. Bonds5

About 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride

2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride (PubChem CID 176536246) has the molecular formula C8H17ClF3N5 and a molecular weight of 275.71 g/mol. Its IUPAC name is 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride
PubChem CID176536246
Molecular FormulaC8H17ClF3N5
Molecular Weight275.71 g/mol
Exact Mass275.11
IUPAC Name2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N\CCCC)NC(F)(F)CF
InChIInChI=1S/C8H16F3N5.ClH/c1-2-3-4-14-7(15-6(12)13)16-8(10,11)5-9;/h2-5H2,1H3,(H5,12,13,14,15,16);1H
InChIKeyVDSSSHVCRFFWGU-UHFFFAOYSA-N
XLogP1.20
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The IUPAC name of 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride (CID 176536246) is 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride.
What is the SMILES notation for 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The canonical SMILES for 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(=N\CCCC)NC(F)(F)CF.
What is the InChIKey of 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The InChIKey is VDSSSHVCRFFWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N5.ClH/c1-2-3-4-14-7(15-6(12)13)16-8(10,11)5-9;/h2-5H2,1H3,(H5,12,13,14,15,16);1H.
What are the key properties of 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride has a molecular weight of 275.71 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride is sourced from PubChem (CID 176536246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).