N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide

C13H16F3N3 — CID 142967034

IUPACN-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide
SMILESCC(C)C/N=C(/N=C(\N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H16F3N3/c1-9(2)8-18-11(10-6-4-3-5-7-10)19-12(17)13(14,15)16/h3-7,9H,8H2,1-2H3,(H2,17,18,19)
InChIKeyYSQRDKYYYMXZJK-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.01
Rot. Bonds3

About N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide

N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide (PubChem CID 142967034) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide
PubChem CID142967034
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC NameN-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide
SMILESCC(C)C/N=C(/N=C(\N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H16F3N3/c1-9(2)8-18-11(10-6-4-3-5-7-10)19-12(17)13(14,15)16/h3-7,9H,8H2,1-2H3,(H2,17,18,19)
InChIKeyYSQRDKYYYMXZJK-UHFFFAOYSA-N
XLogP3.01
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(Phenylmethyl)guanidine
CID 16644
4-(Trifluoromethyl)benzenecarboximidamide
CID 2777390
3,4-Dihydro-isoquinolin-1-ylamine
CID 9793824
N'-Cyanobenzenecarboximidamide
CID 270782
1H-isoindol-3-amine
CID 427859
N-Benzylacetamidine Hydrobromide
CID 25231659
n-Benzylacetamidine
CID 445678
(E)-N'-benzyl-3-cyclohexylprop-2-enimidamide
CID 9899581
(E)-N'-benzyl-3-(3,4-difluorophenyl)prop-2-enimidamide
CID 9943403
N-Phenethyl-benzamidine
CID 12511926
1-(Diaminomethylidene)-2-[(3-fluorophenyl)methyl]guanidine
CID 83032501
4-Fluorobenzylguanidine
CID 2544654

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide?
The IUPAC name of N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide (CID 142967034) is N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide.
What is the SMILES notation for N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide?
The canonical SMILES for N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide is CC(C)C/N=C(/N=C(\N)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide?
The InChIKey is YSQRDKYYYMXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-9(2)8-18-11(10-6-4-3-5-7-10)19-12(17)13(14,15)16/h3-7,9H,8H2,1-2H3,(H2,17,18,19).
What are the key properties of N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide?
N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide has a molecular weight of 271.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide is sourced from PubChem (CID 142967034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).