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

C8H14ClF6N5 — CID 177210307

IUPAC1-carbamimidoyl-1,2-bis[(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)[C@H](C)C(F)(F)F
InChIInChI=1S/C8H13F6N5.ClH/c1-3(7(9,10)11)18-6(17)19(5(15)16)4(2)8(12,13)14;/h3-4H,1-2H3,(H3,15,16)(H2,17,18);1H/t3-,4-;/m1./s1
InChIKeyUWXDGAAXWGXHGB-VKKIDBQXSA-N
MW329.68 g/mol
LogP1.82
Rot. Bonds2

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

1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride (PubChem CID 177210307) has the molecular formula C8H14ClF6N5 and a molecular weight of 329.68 g/mol. Its IUPAC name is 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride
PubChem CID177210307
Molecular FormulaC8H14ClF6N5
Molecular Weight329.68 g/mol
Exact Mass329.08
IUPAC Name1-carbamimidoyl-1,2-bis[(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)[C@H](C)C(F)(F)F
InChIInChI=1S/C8H13F6N5.ClH/c1-3(7(9,10)11)18-6(17)19(5(15)16)4(2)8(12,13)14;/h3-4H,1-2H3,(H3,15,16)(H2,17,18);1H/t3-,4-;/m1./s1
InChIKeyUWXDGAAXWGXHGB-VKKIDBQXSA-N
XLogP1.82
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.68
LogP ≤ 51.82
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'}

Analyze 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Diaminomethylidene)-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 88835805
1-[(2R)-1,1,1-trifluoropropan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]imino-1,3,5-triazin-2-amine
CID 162453113
1-[(2R)-1,1,1-trifluoropropan-2-yl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]imino-1,3,5-triazin-2-amine
CID 162453115
5-[(2R)-1,1,1-trifluoropropan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]imino-1,3,5-triazin-2-amine
CID 162453116
4-Imino-5-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazin-2-amine
CID 175042926
2-Methyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 62358423
1-Ethyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 62362806
1-Methyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 62363432
2-Ethyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364569
1-Propan-2-yl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364796
1,2-Di(propan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
CID 62364797
1-Methyl-2-propan-2-yl-1-(3,3,3-trifluoropropyl)guanidine
CID 64246073

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride?
The IUPAC name of 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride (CID 177210307) is 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride?
The canonical SMILES for 1-carbamimidoyl-1,2-bis[(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)[C@H](C)C(F)(F)F.
What is the InChIKey of 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride?
The InChIKey is UWXDGAAXWGXHGB-VKKIDBQXSA-N. The full InChI is InChI=1S/C8H13F6N5.ClH/c1-3(7(9,10)11)18-6(17)19(5(15)16)4(2)8(12,13)14;/h3-4H,1-2H3,(H3,15,16)(H2,17,18);1H/t3-,4-;/m1./s1.
What are the key properties of 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride?
1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride has a molecular weight of 329.68 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1,2-bis[(2R)-1,1,1-trifluoropropan-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 177210307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).