N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide

C21H22Cl2FNO — CID 174304229

IUPACN-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide
SMILESCC=CCN(C(=O)C(Cl)c1cccc(F)c1)c1cc(C(C)C)ccc1Cl
InChIInChI=1S/C21H22Cl2FNO/c1-4-5-11-25(19-13-15(14(2)3)9-10-18(19)22)21(26)20(23)16-7-6-8-17(24)12-16/h4-10,12-14,20H,11H2,1-3H3
InChIKeyUFBXKRGWASHUAH-UHFFFAOYSA-N
MW394.32 g/mol
LogP6.49
Rot. Bonds6

About N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide

N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide (PubChem CID 174304229) has the molecular formula C21H22Cl2FNO and a molecular weight of 394.32 g/mol. Its IUPAC name is N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide
PubChem CID174304229
Molecular FormulaC21H22Cl2FNO
Molecular Weight394.32 g/mol
Exact Mass393.11
IUPAC NameN-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide
SMILESCC=CCN(C(=O)C(Cl)c1cccc(F)c1)c1cc(C(C)C)ccc1Cl
InChIInChI=1S/C21H22Cl2FNO/c1-4-5-11-25(19-13-15(14(2)3)9-10-18(19)22)21(26)20(23)16-7-6-8-17(24)12-16/h4-10,12-14,20H,11H2,1-3H3
InChIKeyUFBXKRGWASHUAH-UHFFFAOYSA-N
XLogP6.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide
CID 19891492
N-but-2-enyl-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3,5-difluorophenyl)acetamide
CID 54352483
2-chloro-N-(3-chloro-4-fluorophenyl)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide
CID 42698583
2-chloro-2-(3-fluorophenyl)acetamide
CID 62225850
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
2-chloro-1,2-bis(3-fluorophenyl)ethanone
CID 21408832
N-(2-chloro-5-propan-2-ylphenyl)-N-methylcarbamate
CID 21398762
(2R)-2-(2-chloro-5-propan-2-ylphenyl)-2-fluoro-N,N-dimethylacetamide
CID 171580435
(R)-(3,4-dichlorophenyl)-(3-fluorophenyl)methanol
CID 7153378
1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene
CID 159352730
(1R)-N-[1-(3,4-dichlorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81369376
2-(3,4-dichlorophenyl)-2-(3-fluoroanilino)acetic acid
CID 60993174

Frequently Asked Questions

What is the IUPAC name of N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide (CID 174304229) is N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide is CC=CCN(C(=O)C(Cl)c1cccc(F)c1)c1cc(C(C)C)ccc1Cl.
What is the InChIKey of N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide?
The InChIKey is UFBXKRGWASHUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FNO/c1-4-5-11-25(19-13-15(14(2)3)9-10-18(19)22)21(26)20(23)16-7-6-8-17(24)12-16/h4-10,12-14,20H,11H2,1-3H3.
What are the key properties of N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide?
N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide has a molecular weight of 394.32 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 174304229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).