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

C16H22FN3O — CID 10862369

IUPACtrans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC(C)c1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIInChI=1S/C16H22FN3O/c1-8(2)10-7-9(5-6-11(10)17)12-13(16(12,3)4)14(21)20-15(18)19/h5-8,12-13H,1-4H3,(H4,18,19,20,21)/t12-,13+/m1/s1
InChIKeyBVBBTALDVJAPQI-OLZOCXBDSA-N
MW291.37 g/mol
LogP2.49
Rot. Bonds3

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

trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 10862369) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID10862369
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC(C)c1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIInChI=1S/C16H22FN3O/c1-8(2)10-7-9(5-6-11(10)17)12-13(16(12,3)4)14(21)20-15(18)19/h5-8,12-13H,1-4H3,(H4,18,19,20,21)/t12-,13+/m1/s1
InChIKeyBVBBTALDVJAPQI-OLZOCXBDSA-N
XLogP2.49
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.49
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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Related Compounds

N-(2,2-Dimethyl-3-phenyl-cyclopropanecarbonyl)-guanidine
CID 11110736
N-[3-(3-Ethyl-4-fluoro-phenyl)-2,2-dimethyl-cyclopropanecarbonyl]-guanidine
CID 11014654
N-[3-(4-Fluoro-3-methyl-phenyl)-2,2-dimethyl-cyclopropanecarbonyl]-guanidine
CID 11057914
N-[3-(3-Bromo-4-fluoro-phenyl)-2,2-dimethyl-cyclopropanecarbonyl]-guanidine
CID 11091487
N-[2-(4-Fluoro-phenyl)-cyclopropanecarbonyl]-guanidine
CID 10925702
N-(2-Phenyl-cyclopropanecarbonyl)-guanidine
CID 10958084
N-[2-(4-Isopropyl-phenyl)-cyclopropanecarbonyl]-guanidine
CID 11132107
1-[1-(2-Fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 23027078
1-[1-(4-Fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 23027176
3-Cyclopropyl-3-(4-fluoro-3-methylphenyl)propanamide
CID 44236550
3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
CID 53654449
N-(diaminomethylidene)-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 53697582

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 10862369) is trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is CC(C)c1cc([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-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is BVBBTALDVJAPQI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-8(2)10-7-9(5-6-11(10)17)12-13(16(12,3)4)14(21)20-15(18)19/h5-8,12-13H,1-4H3,(H4,18,19,20,21)/t12-,13+/m1/s1.
What are the key properties of trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 291.37 g/mol, XLogP of 2.49, 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-(4-fluoro-3-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 10862369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).