trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

C15H20FN3O — CID 11014654

IUPACtrans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCCc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIInChI=1S/C15H20FN3O/c1-4-8-7-9(5-6-10(8)16)11-12(15(11,2)3)13(20)19-14(17)18/h5-7,11-12H,4H2,1-3H3,(H4,17,18,19,20)/t11-,12+/m1/s1
InChIKeyQQDGVOCPOVILRK-NEPJUHHUSA-N
MW277.34 g/mol
LogP1.93
Rot. Bonds3

About trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 11014654) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID11014654
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCCc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIInChI=1S/C15H20FN3O/c1-4-8-7-9(5-6-10(8)16)11-12(15(11,2)3)13(20)19-14(17)18/h5-7,11-12H,4H2,1-3H3,(H4,17,18,19,20)/t11-,12+/m1/s1
InChIKeyQQDGVOCPOVILRK-NEPJUHHUSA-N
XLogP1.93
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 11014654) is trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide is CCc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F.
What is the InChIKey of trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is QQDGVOCPOVILRK-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-4-8-7-9(5-6-10(8)16)11-12(15(11,2)3)13(20)19-14(17)18/h5-7,11-12H,4H2,1-3H3,(H4,17,18,19,20)/t11-,12+/m1/s1.
What are the key properties of trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 277.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-(diaminomethylidene)-3-(3-ethyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 11014654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).