N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide

C15H17ClFNO3 — CID 166418424

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Cl)c1F)CC1COCCO1
InChIInChI=1S/C15H17ClFNO3/c1-2-14(19)18(9-12-10-20-6-7-21-12)8-11-4-3-5-13(16)15(11)17/h2-5,12H,1,6-10H2
InChIKeyWTJAAJZIEZIMQQ-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.41
Rot. Bonds5

About N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide

N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide (PubChem CID 166418424) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide
PubChem CID166418424
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Cl)c1F)CC1COCCO1
InChIInChI=1S/C15H17ClFNO3/c1-2-14(19)18(9-12-10-20-6-7-21-12)8-11-4-3-5-13(16)15(11)17/h2-5,12H,1,6-10H2
InChIKeyWTJAAJZIEZIMQQ-UHFFFAOYSA-N
XLogP2.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
CID 72903387
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
2-(3-chloro-2-fluorophenyl)-1-(oxan-4-yl)ethanone
CID 82802592
N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
CID 166415627
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
methyl 4-[(3-chloro-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 103886869
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)furan-2-carboxamide
CID 3219509
N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide
CID 171441087
2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide
CID 166424686
1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one
CID 82802705
N-[(8-chloroquinolin-2-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
CID 99938152

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide (CID 166418424) is N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide is C=CC(=O)N(Cc1cccc(Cl)c1F)CC1COCCO1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide?
The InChIKey is WTJAAJZIEZIMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-2-14(19)18(9-12-10-20-6-7-21-12)8-11-4-3-5-13(16)15(11)17/h2-5,12H,1,6-10H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide?
N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide has a molecular weight of 313.76 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 166418424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).