(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide

C12H13ClFNO — CID 6176761

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO/c1-2-8-15-12(16)7-6-9-10(13)4-3-5-11(9)14/h3-7H,2,8H2,1H3,(H,15,16)/b7-6+
InChIKeyFDGDDRYOGVNIOS-VOTSOKGWSA-N
MW241.69 g/mol
LogP3.02
Rot. Bonds4

About (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide (PubChem CID 6176761) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
PubChem CID6176761
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO/c1-2-8-15-12(16)7-6-9-10(13)4-3-5-11(9)14/h3-7H,2,8H2,1H3,(H,15,16)/b7-6+
InChIKeyFDGDDRYOGVNIOS-VOTSOKGWSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
(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
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 898247
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 103769871
3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044373
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide (CID 6176761) is (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide is CCCNC(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide?
The InChIKey is FDGDDRYOGVNIOS-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-2-8-15-12(16)7-6-9-10(13)4-3-5-11(9)14/h3-7H,2,8H2,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide has a molecular weight of 241.69 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide is sourced from PubChem (CID 6176761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).