N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide

C6H8F3N5 — CID 144894411

IUPACN'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide
SMILES[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CC#C
InChIInChI=1S/C6H8F3N5/c1-2-3-14(12)5(11)13-4(10)6(7,8)9/h1H,3,12H2,(H3,10,11,13)
InChIKeyPFCKFURFMWCMCB-UHFFFAOYSA-N
MW207.16 g/mol
LogP-0.35
Rot. Bonds1

About N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide

N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide (PubChem CID 144894411) has the molecular formula C6H8F3N5 and a molecular weight of 207.16 g/mol. Its IUPAC name is N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide
PubChem CID144894411
Molecular FormulaC6H8F3N5
Molecular Weight207.16 g/mol
Exact Mass207.07
IUPAC NameN'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide
SMILES[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CC#C
InChIInChI=1S/C6H8F3N5/c1-2-3-14(12)5(11)13-4(10)6(7,8)9/h1H,3,12H2,(H3,10,11,13)
InChIKeyPFCKFURFMWCMCB-UHFFFAOYSA-N
XLogP-0.35
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144561771
N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide
CID 176522710

Frequently Asked Questions

What is the IUPAC name of N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide (CID 144894411) is N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide is [H]/N=C(/N=C(\N)C(F)(F)F)N(N)CC#C.
What is the InChIKey of N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide?
The InChIKey is PFCKFURFMWCMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N5/c1-2-3-14(12)5(11)13-4(10)6(7,8)9/h1H,3,12H2,(H3,10,11,13).
What are the key properties of N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide?
N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide has a molecular weight of 207.16 g/mol, XLogP of -0.35, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 144894411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).