trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide

C14H18FN3O — CID 11057914

IUPACtrans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIInChI=1S/C14H18FN3O/c1-7-6-8(4-5-9(7)15)10-11(14(10,2)3)12(19)18-13(16)17/h4-6,10-11H,1-3H3,(H4,16,17,18,19)/t10-,11+/m1/s1
InChIKeyYRLSJNKMVJPCPC-MNOVXSKESA-N
MW263.32 g/mol
LogP1.67
Rot. Bonds2

About trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide

trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 11057914) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID11057914
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIInChI=1S/C14H18FN3O/c1-7-6-8(4-5-9(7)15)10-11(14(10,2)3)12(19)18-13(16)17/h4-6,10-11H,1-3H3,(H4,16,17,18,19)/t10-,11+/m1/s1
InChIKeyYRLSJNKMVJPCPC-MNOVXSKESA-N
XLogP1.67
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.67
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-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 11057914) is trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is Cc1cc([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-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is YRLSJNKMVJPCPC-MNOVXSKESA-N. The full InChI is InChI=1S/C14H18FN3O/c1-7-6-8(4-5-9(7)15)10-11(14(10,2)3)12(19)18-13(16)17/h4-6,10-11H,1-3H3,(H4,16,17,18,19)/t10-,11+/m1/s1.
What are the key properties of trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 263.32 g/mol, XLogP of 1.67, 2 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-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 11057914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).