3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol

C12H19F2NO — CID 106172948

IUPAC3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol
SMILESCC(NCC(F)(F)CO)C1CC2C=CC1C2
InChIInChI=1S/C12H19F2NO/c1-8(15-6-12(13,14)7-16)11-5-9-2-3-10(11)4-9/h2-3,8-11,15-16H,4-7H2,1H3
InChIKeyHLMFSKKPWLJNTN-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.80
Rot. Bonds5

About 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol

3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol (PubChem CID 106172948) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol
PubChem CID106172948
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol
SMILESCC(NCC(F)(F)CO)C1CC2C=CC1C2
InChIInChI=1S/C12H19F2NO/c1-8(15-6-12(13,14)7-16)11-5-9-2-3-10(11)4-9/h2-3,8-11,15-16H,4-7H2,1H3
InChIKeyHLMFSKKPWLJNTN-UHFFFAOYSA-N
XLogP1.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.80
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 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol (CID 106172948) is 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol is CC(NCC(F)(F)CO)C1CC2C=CC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol?
The InChIKey is HLMFSKKPWLJNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-8(15-6-12(13,14)7-16)11-5-9-2-3-10(11)4-9/h2-3,8-11,15-16H,4-7H2,1H3.
What are the key properties of 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol?
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol has a molecular weight of 231.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106172948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).