carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine

C16H24F2N2O5 — CID 87337876

IUPACcarboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine
SMILESCC(C)(C)Nc1nccc(C(F)F)c1C(C)(C)C.O=C(O)OC(=O)O
InChIInChI=1S/C14H22F2N2.C2H2O5/c1-13(2,3)10-9(11(15)16)7-8-17-12(10)18-14(4,5)6;3-1(4)7-2(5)6/h7-8,11H,1-6H3,(H,17,18);(H,3,4)(H,5,6)
InChIKeyKDCAFXGKQPRIDI-UHFFFAOYSA-N
MW362.37 g/mol
LogP4.89
Rot. Bonds2

About carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine

carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine (PubChem CID 87337876) has the molecular formula C16H24F2N2O5 and a molecular weight of 362.37 g/mol. Its IUPAC name is carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine
PubChem CID87337876
Molecular FormulaC16H24F2N2O5
Molecular Weight362.37 g/mol
Exact Mass362.17
IUPAC Namecarboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine
SMILESCC(C)(C)Nc1nccc(C(F)F)c1C(C)(C)C.O=C(O)OC(=O)O
InChIInChI=1S/C14H22F2N2.C2H2O5/c1-13(2,3)10-9(11(15)16)7-8-17-12(10)18-14(4,5)6;3-1(4)7-2(5)6/h7-8,11H,1-6H3,(H,17,18);(H,3,4)(H,5,6)
InChIKeyKDCAFXGKQPRIDI-UHFFFAOYSA-N
XLogP4.89
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine?
The IUPAC name of carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine (CID 87337876) is carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine.
What is the SMILES notation for carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine?
The canonical SMILES for carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine is CC(C)(C)Nc1nccc(C(F)F)c1C(C)(C)C.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine?
The InChIKey is KDCAFXGKQPRIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2.C2H2O5/c1-13(2,3)10-9(11(15)16)7-8-17-12(10)18-14(4,5)6;3-1(4)7-2(5)6/h7-8,11H,1-6H3,(H,17,18);(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine?
carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine has a molecular weight of 362.37 g/mol, XLogP of 4.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;N,3-ditert-butyl-4-(difluoromethyl)pyridin-2-amine is sourced from PubChem (CID 87337876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).