2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide

C12H12ClF4NO — CID 115350528

IUPAC2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
SMILESCCCNC(=O)C(Cl)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF4NO/c1-2-3-18-11(19)10(13)7-4-8(12(15,16)17)6-9(14)5-7/h4-6,10H,2-3H2,1H3,(H,18,19)
InChIKeyGTTXZSKGEQFWKM-UHFFFAOYSA-N
MW297.68 g/mol
LogP3.65
Rot. Bonds4

About 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide

2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide (PubChem CID 115350528) has the molecular formula C12H12ClF4NO and a molecular weight of 297.68 g/mol. Its IUPAC name is 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide.

Molecular Properties

Compound Name2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
PubChem CID115350528
Molecular FormulaC12H12ClF4NO
Molecular Weight297.68 g/mol
Exact Mass297.05
IUPAC Name2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
SMILESCCCNC(=O)C(Cl)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF4NO/c1-2-3-18-11(19)10(13)7-4-8(12(15,16)17)6-9(14)5-7/h4-6,10H,2-3H2,1H3,(H,18,19)
InChIKeyGTTXZSKGEQFWKM-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.68
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 124563395
2-chloro-2-(3,5-dimethylphenyl)-N-propylacetamide
CID 62224768
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(propylamino)propanamide
CID 115351332
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanol
CID 115351216
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294441
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone
CID 115350534
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
2-chloro-2-(2,6-difluorophenyl)-N-propylacetamide
CID 62226069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide?
The IUPAC name of 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide (CID 115350528) is 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide.
What is the SMILES notation for 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide?
The canonical SMILES for 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide is CCCNC(=O)C(Cl)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide?
The InChIKey is GTTXZSKGEQFWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4NO/c1-2-3-18-11(19)10(13)7-4-8(12(15,16)17)6-9(14)5-7/h4-6,10H,2-3H2,1H3,(H,18,19).
What are the key properties of 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide?
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide has a molecular weight of 297.68 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide is sourced from PubChem (CID 115350528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).