(2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide

C15H17ClFN3O — CID 54160583

IUPAC(2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN3O/c16-10-6-9(3-4-11(10)17)12-7-1-2-8(5-7)13(12)14(21)20-15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H4,18,19,20,21)/t7?,8?,12-,13+/m0/s1
InChIKeyOOCPPJAVWXPWIA-DLLFPRDZSA-N
MW309.77 g/mol
LogP2.41
Rot. Bonds2

About (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide

(2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 54160583) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID54160583
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name(2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN3O/c16-10-6-9(3-4-11(10)17)12-7-1-2-8(5-7)13(12)14(21)20-15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H4,18,19,20,21)/t7?,8?,12-,13+/m0/s1
InChIKeyOOCPPJAVWXPWIA-DLLFPRDZSA-N
XLogP2.41
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.41
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

(2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
CID 54204507
(2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
CID 54500226
(1R,2R,3R,4S)-3-(3,4-dichlorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 10517139
(3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide
CID 54251457
ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 69086292
2-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 175959549
N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 54517711
2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
CID 54429872
3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 105359970
5-(3-chloro-4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 81156599
2-chloro-1-fluoro-4-(3-propan-2-ylcyclobutyl)benzene
CID 142422134
(1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51683581

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide (CID 54160583) is (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide is NC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OOCPPJAVWXPWIA-DLLFPRDZSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c16-10-6-9(3-4-11(10)17)12-7-1-2-8(5-7)13(12)14(21)20-15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H4,18,19,20,21)/t7?,8?,12-,13+/m0/s1.
What are the key properties of (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
(2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 309.77 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 54160583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).