3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide

C11H9ClFN5O — CID 76924418

IUPAC3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)NCc1nn[nH]n1
InChIInChI=1S/C11H9ClFN5O/c12-8-2-1-3-9(13)7(8)4-5-11(19)14-6-10-15-17-18-16-10/h1-5H,6H2,(H,14,19)(H,15,16,17,18)
InChIKeyYGUFFUQYHOCKLZ-UHFFFAOYSA-N
MW281.68 g/mol
LogP1.32
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide

3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide (PubChem CID 76924418) has the molecular formula C11H9ClFN5O and a molecular weight of 281.68 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
PubChem CID76924418
Molecular FormulaC11H9ClFN5O
Molecular Weight281.68 g/mol
Exact Mass281.05
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)NCc1nn[nH]n1
InChIInChI=1S/C11H9ClFN5O/c12-8-2-1-3-9(13)7(8)4-5-11(19)14-6-10-15-17-18-16-10/h1-5H,6H2,(H,14,19)(H,15,16,17,18)
InChIKeyYGUFFUQYHOCKLZ-UHFFFAOYSA-N
XLogP1.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.68
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
CID 897930
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
3-(4-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
CID 78977264
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 103769871
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044373
3-(2-chloro-6-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125023
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide (CID 76924418) is 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide is O=C(C=Cc1c(F)cccc1Cl)NCc1nn[nH]n1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide?
The InChIKey is YGUFFUQYHOCKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN5O/c12-8-2-1-3-9(13)7(8)4-5-11(19)14-6-10-15-17-18-16-10/h1-5H,6H2,(H,14,19)(H,15,16,17,18).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide has a molecular weight of 281.68 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 76924418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).