3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione

C19H16Cl2F2O2 — CID 1488014

IUPAC3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1c(F)cccc1Cl)(Cc1c(F)cccc1Cl)C(C)=O
InChIInChI=1S/C19H16Cl2F2O2/c1-11(24)19(12(2)25,9-13-15(20)5-3-7-17(13)22)10-14-16(21)6-4-8-18(14)23/h3-8H,9-10H2,1-2H3
InChIKeyHFWOYYMOKWYIGO-UHFFFAOYSA-N
MW385.24 g/mol
LogP5.22
Rot. Bonds6

About 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione

3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione (PubChem CID 1488014) has the molecular formula C19H16Cl2F2O2 and a molecular weight of 385.24 g/mol. Its IUPAC name is 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
PubChem CID1488014
Molecular FormulaC19H16Cl2F2O2
Molecular Weight385.24 g/mol
Exact Mass384.05
IUPAC Name3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1c(F)cccc1Cl)(Cc1c(F)cccc1Cl)C(C)=O
InChIInChI=1S/C19H16Cl2F2O2/c1-11(24)19(12(2)25,9-13-15(20)5-3-7-17(13)22)10-14-16(21)6-4-8-18(14)23/h3-8H,9-10H2,1-2H3
InChIKeyHFWOYYMOKWYIGO-UHFFFAOYSA-N
XLogP5.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.24
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801
1-(2-chloro-6-fluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 61496162
methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate
CID 75366566
CID 167462330
CID 167462330
1-(2-chloro-6-fluorophenyl)-2-methylhex-5-en-2-ol
CID 104656406
2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 79450730
4-[1-(2-chloro-6-fluorophenyl)-2-hydroxypropan-2-yl]phenol
CID 83075778
N'-acetyl-2-(2-chloro-6-fluorophenyl)acetohydrazide
CID 30905798
1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione (CID 1488014) is 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione is CC(=O)C(Cc1c(F)cccc1Cl)(Cc1c(F)cccc1Cl)C(C)=O.
What is the InChIKey of 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione?
The InChIKey is HFWOYYMOKWYIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2O2/c1-11(24)19(12(2)25,9-13-15(20)5-3-7-17(13)22)10-14-16(21)6-4-8-18(14)23/h3-8H,9-10H2,1-2H3.
What are the key properties of 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione?
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione has a molecular weight of 385.24 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 1488014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).