(3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone

C9H11F2N3O — CID 131181778

IUPAC(3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone
SMILESCCn1nncc1C(=O)C1CC(F)(F)C1
InChIInChI=1S/C9H11F2N3O/c1-2-14-7(5-12-13-14)8(15)6-3-9(10,11)4-6/h5-6H,2-4H2,1H3
InChIKeyFWAMQNUQPWOXQA-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.53
Rot. Bonds3

About (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone

(3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone (PubChem CID 131181778) has the molecular formula C9H11F2N3O and a molecular weight of 215.20 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone
PubChem CID131181778
Molecular FormulaC9H11F2N3O
Molecular Weight215.20 g/mol
Exact Mass215.09
IUPAC Name(3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone
SMILESCCn1nncc1C(=O)C1CC(F)(F)C1
InChIInChI=1S/C9H11F2N3O/c1-2-14-7(5-12-13-14)8(15)6-3-9(10,11)4-6/h5-6H,2-4H2,1H3
InChIKeyFWAMQNUQPWOXQA-UHFFFAOYSA-N
XLogP1.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone (CID 131181778) is (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone is CCn1nncc1C(=O)C1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone?
The InChIKey is FWAMQNUQPWOXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O/c1-2-14-7(5-12-13-14)8(15)6-3-9(10,11)4-6/h5-6H,2-4H2,1H3.
What are the key properties of (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone?
(3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone has a molecular weight of 215.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(3-ethyltriazol-4-yl)methanone is sourced from PubChem (CID 131181778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).