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

C13H15BrFN3O — CID 11091487

IUPACtrans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3O/c1-13(2)9(10(13)11(19)18-12(16)17)6-3-4-8(15)7(14)5-6/h3-5,9-10H,1-2H3,(H4,16,17,18,19)/t9-,10+/m1/s1
InChIKeyAOXSBTBCCUZZSC-ZJUUUORDSA-N
MW328.19 g/mol
LogP2.13
Rot. Bonds2

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

trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 11091487) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID11091487
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Nametrans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3O/c1-13(2)9(10(13)11(19)18-12(16)17)6-3-4-8(15)7(14)5-6/h3-5,9-10H,1-2H3,(H4,16,17,18,19)/t9-,10+/m1/s1
InChIKeyAOXSBTBCCUZZSC-ZJUUUORDSA-N
XLogP2.13
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.13
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)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide (CID 11091487) is trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccc(F)c(Br)c1.
What is the InChIKey of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is AOXSBTBCCUZZSC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-13(2)9(10(13)11(19)18-12(16)17)6-3-4-8(15)7(14)5-6/h3-5,9-10H,1-2H3,(H4,16,17,18,19)/t9-,10+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 328.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 11091487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).