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

C10H7ClFN5O — CID 897930

IUPAC3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)Nc1nn[nH]n1
InChIInChI=1S/C10H7ClFN5O/c11-7-2-1-3-8(12)6(7)4-5-9(18)13-10-14-16-17-15-10/h1-5H,(H2,13,14,15,16,17,18)
InChIKeyWJQWQZIIQWOJOJ-UHFFFAOYSA-N
MW267.65 g/mol
LogP1.64
Rot. Bonds3

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

3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide (PubChem CID 897930) has the molecular formula C10H7ClFN5O and a molecular weight of 267.65 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
PubChem CID897930
Molecular FormulaC10H7ClFN5O
Molecular Weight267.65 g/mol
Exact Mass267.03
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)Nc1nn[nH]n1
InChIInChI=1S/C10H7ClFN5O/c11-7-2-1-3-8(12)6(7)4-5-9(18)13-10-14-16-17-15-10/h1-5H,(H2,13,14,15,16,17,18)
InChIKeyWJQWQZIIQWOJOJ-UHFFFAOYSA-N
XLogP1.64
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.65
LogP ≤ 51.64
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-ylmethyl)prop-2-enamide
CID 76924418
(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
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 4054409
(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6282453
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
3-pyridin-4-yl-N-(2H-tetrazol-5-yl)prop-2-enamide
CID 54433090
3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
CID 79193896
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide (CID 897930) is 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide is O=C(C=Cc1c(F)cccc1Cl)Nc1nn[nH]n1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The InChIKey is WJQWQZIIQWOJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN5O/c11-7-2-1-3-8(12)6(7)4-5-9(18)13-10-14-16-17-15-10/h1-5H,(H2,13,14,15,16,17,18).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide has a molecular weight of 267.65 g/mol, XLogP of 1.64, 3 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-yl)prop-2-enamide is sourced from PubChem (CID 897930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).