2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid

C13H13ClF4N2O3 — CID 167795553

IUPAC2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCc2cccnc21)C(F)Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12ClFN2O.C2HF3O2/c12-10(13)11(16)15-6-8-4-3-7-2-1-5-14-9(7)8;3-2(4,5)1(6)7/h1-2,5,8,10H,3-4,6H2,(H,15,16);(H,6,7)
InChIKeyVVCIPNGXDHWWCT-UHFFFAOYSA-N
MW356.70 g/mol
LogP2.40
Rot. Bonds3

About 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid

2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 167795553) has the molecular formula C13H13ClF4N2O3 and a molecular weight of 356.70 g/mol. Its IUPAC name is 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID167795553
Molecular FormulaC13H13ClF4N2O3
Molecular Weight356.70 g/mol
Exact Mass356.06
IUPAC Name2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCc2cccnc21)C(F)Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12ClFN2O.C2HF3O2/c12-10(13)11(16)15-6-8-4-3-7-2-1-5-14-9(7)8;3-2(4,5)1(6)7/h1-2,5,8,10H,3-4,6H2,(H,15,16);(H,6,7)
InChIKeyVVCIPNGXDHWWCT-UHFFFAOYSA-N
XLogP2.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)acetic acid
CID 79740284
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-N-methylmethanamine
CID 79748066
N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid
CID 166427986
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)pentan-3-ol
CID 79738601
6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl-[2-(trifluoromethyl)phenyl]methanone
CID 115783797
3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 122065562
N-[(2-methylcyclopropyl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxamide
CID 138998695
5,6,7,8-tetrahydroquinolin-8-ylmethylhydrazine
CID 105220811
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-N-methyl-2-phenylethanamine
CID 79747873
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2,2-difluoroethanol
CID 112575643
7-prop-2-enyl-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 115410429
2-amino-N-(2,3-dihydro-1H-inden-1-ylmethyl)-2-phenylacetamide;hydrochloride
CID 119323377

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid (CID 167795553) is 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCc2cccnc21)C(F)Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VVCIPNGXDHWWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O.C2HF3O2/c12-10(13)11(16)15-6-8-4-3-7-2-1-5-14-9(7)8;3-2(4,5)1(6)7/h1-2,5,8,10H,3-4,6H2,(H,15,16);(H,6,7).
What are the key properties of 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid?
2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 356.70 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-2-fluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167795553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).