2-[2-(trifluoromethyl)phenyl]hexanoyl chloride

C13H14ClF3O — CID 58351069

IUPAC2-[2-(trifluoromethyl)phenyl]hexanoyl chloride
SMILESCCCCC(C(=O)Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14ClF3O/c1-2-3-6-10(12(14)18)9-7-4-5-8-11(9)13(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3
InChIKeyBUVQBVYUNSXMKP-UHFFFAOYSA-N
MW278.70 g/mol
LogP4.74
Rot. Bonds5

About 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride

2-[2-(trifluoromethyl)phenyl]hexanoyl chloride (PubChem CID 58351069) has the molecular formula C13H14ClF3O and a molecular weight of 278.70 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]hexanoyl chloride
PubChem CID58351069
Molecular FormulaC13H14ClF3O
Molecular Weight278.70 g/mol
Exact Mass278.07
IUPAC Name2-[2-(trifluoromethyl)phenyl]hexanoyl chloride
SMILESCCCCC(C(=O)Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14ClF3O/c1-2-3-6-10(12(14)18)9-7-4-5-8-11(9)13(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3
InChIKeyBUVQBVYUNSXMKP-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-ylhexanoyl chloride
CID 131880950
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
1-[2-(trifluoromethyl)phenyl]decan-1-amine
CID 115831210
2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine
CID 20848457
2-phenyloctadecanoyl chloride
CID 154195260
[2-ethyl-1-[2-(trifluoromethyl)phenyl]hexyl]hydrazine
CID 105304814
(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 7321292
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
CID 171227373
2-[2-[chloro(difluoro)methyl]phenyl]butanamide
CID 67505681
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride (CID 58351069) is 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride is CCCCC(C(=O)Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride?
The InChIKey is BUVQBVYUNSXMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O/c1-2-3-6-10(12(14)18)9-7-4-5-8-11(9)13(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride?
2-[2-(trifluoromethyl)phenyl]hexanoyl chloride has a molecular weight of 278.70 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]hexanoyl chloride is sourced from PubChem (CID 58351069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).