1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one

C19H14Cl2F6O3 — CID 175245898

IUPAC1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one
SMILESO=C(CCc1cc(Cl)ccc1OC(F)(F)F)CCc1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C19H14Cl2F6O3/c20-13-3-7-16(29-18(22,23)24)11(9-13)1-5-15(28)6-2-12-10-14(21)4-8-17(12)30-19(25,26)27/h3-4,7-10H,1-2,5-6H2
InChIKeyNWWQLHSVBRXPLZ-UHFFFAOYSA-N
MW475.21 g/mol
LogP6.93
Rot. Bonds8

About 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one

1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one (PubChem CID 175245898) has the molecular formula C19H14Cl2F6O3 and a molecular weight of 475.21 g/mol. Its IUPAC name is 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one
PubChem CID175245898
Molecular FormulaC19H14Cl2F6O3
Molecular Weight475.21 g/mol
Exact Mass474.02
IUPAC Name1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one
SMILESO=C(CCc1cc(Cl)ccc1OC(F)(F)F)CCc1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C19H14Cl2F6O3/c20-13-3-7-16(29-18(22,23)24)11(9-13)1-5-15(28)6-2-12-10-14(21)4-8-17(12)30-19(25,26)27/h3-4,7-10H,1-2,5-6H2
InChIKeyNWWQLHSVBRXPLZ-UHFFFAOYSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.21
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
1,5-bis(4-chloro-2-hydroxyphenyl)pentan-3-one
CID 174781443
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
4-chloro-2-(trifluoromethoxy)phenol
CID 58046341
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
2-(bromomethyl)-4-chloro-1-[2-(trifluoromethoxy)phenyl]benzene
CID 134619432
5-chloro-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 103694050

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one?
The IUPAC name of 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one (CID 175245898) is 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one.
What is the SMILES notation for 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one?
The canonical SMILES for 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one is O=C(CCc1cc(Cl)ccc1OC(F)(F)F)CCc1cc(Cl)ccc1OC(F)(F)F.
What is the InChIKey of 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one?
The InChIKey is NWWQLHSVBRXPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F6O3/c20-13-3-7-16(29-18(22,23)24)11(9-13)1-5-15(28)6-2-12-10-14(21)4-8-17(12)30-19(25,26)27/h3-4,7-10H,1-2,5-6H2.
What are the key properties of 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one?
1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one has a molecular weight of 475.21 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one is sourced from PubChem (CID 175245898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).