N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C11H16F2N2O — CID 114383594

IUPACN-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNCC(F)(F)CNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C11H16F2N2O/c12-11(13,5-14)6-15-10(16)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6,14H2,(H,15,16)
InChIKeyPDULTAZCYCPVRO-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.91
Rot. Bonds4

About N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 114383594) has the molecular formula C11H16F2N2O and a molecular weight of 230.26 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID114383594
Molecular FormulaC11H16F2N2O
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC NameN-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNCC(F)(F)CNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C11H16F2N2O/c12-11(13,5-14)6-15-10(16)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6,14H2,(H,15,16)
InChIKeyPDULTAZCYCPVRO-UHFFFAOYSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 114383594) is N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is NCC(F)(F)CNC(=O)C1CC2C=CC1C2.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is PDULTAZCYCPVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O/c12-11(13,5-14)6-15-10(16)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6,14H2,(H,15,16).
What are the key properties of N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 230.26 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 114383594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).