2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride

C12H9ClF6O — CID 23225989

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride
SMILESCCC(C(=O)Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9ClF6O/c1-2-9(10(13)20)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h3-5,9H,2H2,1H3
InChIKeyCHPGREXTXDHWKR-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.98
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride

2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride (PubChem CID 23225989) has the molecular formula C12H9ClF6O and a molecular weight of 318.64 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride
PubChem CID23225989
Molecular FormulaC12H9ClF6O
Molecular Weight318.64 g/mol
Exact Mass318.02
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride
SMILESCCC(C(=O)Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9ClF6O/c1-2-9(10(13)20)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h3-5,9H,2H2,1H3
InChIKeyCHPGREXTXDHWKR-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.98
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-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
N-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]-2,2,2-trifluoroacetamide
CID 87830198
(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
CID 53363737
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride (CID 23225989) is 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride is CCC(C(=O)Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride?
The InChIKey is CHPGREXTXDHWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF6O/c1-2-9(10(13)20)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h3-5,9H,2H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride?
2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride has a molecular weight of 318.64 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride is sourced from PubChem (CID 23225989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).