2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride

C18H12Cl2F4O2 — CID 19807758

IUPAC2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride
SMILESO=C(Cl)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C18H12Cl2F4O2/c19-14-6-11(18(22,23)24)7-15(21)17(14)26-12-4-3-9-1-2-10(5-16(20)25)13(9)8-12/h3-4,6-8,10H,1-2,5H2
InChIKeyXRWOABGSTXJLLL-UHFFFAOYSA-N
MW407.19 g/mol
LogP6.48
Rot. Bonds4

About 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride

2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride (PubChem CID 19807758) has the molecular formula C18H12Cl2F4O2 and a molecular weight of 407.19 g/mol. Its IUPAC name is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride.

Molecular Properties

Compound Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride
PubChem CID19807758
Molecular FormulaC18H12Cl2F4O2
Molecular Weight407.19 g/mol
Exact Mass406.02
IUPAC Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride
SMILESO=C(Cl)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C18H12Cl2F4O2/c19-14-6-11(18(22,23)24)7-15(21)17(14)26-12-4-3-9-1-2-10(5-16(20)25)13(9)8-12/h3-4,6-8,10H,1-2,5H2
InChIKeyXRWOABGSTXJLLL-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

{3-[2-Chloro-4-(trifluoromethyl)phenoxy]phenyl}acetyl chloride
CID 13630154
Methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 14392619
3-[5-[2,6-Dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 14772308
Ethyl 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate
CID 14772311
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 19807760
(2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid
CID 19807762
ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate
CID 19807763
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 19807766
6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
CID 19807768
3-[5-[2,6-Dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 19898023
3-[7-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride
CID 19986893
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene
CID 21281634

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride?
The IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride (CID 19807758) is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride.
What is the SMILES notation for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride?
The canonical SMILES for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride is O=C(Cl)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride?
The InChIKey is XRWOABGSTXJLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F4O2/c19-14-6-11(18(22,23)24)7-15(21)17(14)26-12-4-3-9-1-2-10(5-16(20)25)13(9)8-12/h3-4,6-8,10H,1-2,5H2.
What are the key properties of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride?
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride has a molecular weight of 407.19 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride is sourced from PubChem (CID 19807758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).