1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one

C22H26F2O2 — CID 146006222

IUPAC1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1ccc(COc2cc(F)ccc2F)cc1)CC(C)(C)C
InChIInChI=1S/C22H26F2O2/c1-15(13-22(2,3)4)11-20(25)17-7-5-16(6-8-17)14-26-21-12-18(23)9-10-19(21)24/h5-10,12,15H,11,13-14H2,1-4H3
InChIKeySEEFVPPJZXNLPE-UHFFFAOYSA-N
MW360.44 g/mol
LogP6.19
Rot. Bonds7

About 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one

1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one (PubChem CID 146006222) has the molecular formula C22H26F2O2 and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one
PubChem CID146006222
Molecular FormulaC22H26F2O2
Molecular Weight360.44 g/mol
Exact Mass360.19
IUPAC Name1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1ccc(COc2cc(F)ccc2F)cc1)CC(C)(C)C
InChIInChI=1S/C22H26F2O2/c1-15(13-22(2,3)4)11-20(25)17-7-5-16(6-8-17)14-26-21-12-18(23)9-10-19(21)24/h5-10,12,15H,11,13-14H2,1-4H3
InChIKeySEEFVPPJZXNLPE-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone
CID 146006185
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one
CID 146006669
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114964020
(2S)-2-amino-2-[4-[(2,5-difluorophenoxy)methyl]phenyl]acetic acid
CID 66513242
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
CID 146008988
N-[4-(3,5,5-trimethylhexanoyl)phenyl]acetamide
CID 43160152
(1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine
CID 66512563
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
4-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzoic acid
CID 107014367
5-[(2,5-difluorophenoxy)methyl]pyridin-2-amine
CID 55168899
2-[(4-chlorophenyl)methoxy]-5-fluorobenzenesulfonamide
CID 62105360

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one (CID 146006222) is 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)c1ccc(COc2cc(F)ccc2F)cc1)CC(C)(C)C.
What is the InChIKey of 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one?
The InChIKey is SEEFVPPJZXNLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O2/c1-15(13-22(2,3)4)11-20(25)17-7-5-16(6-8-17)14-26-21-12-18(23)9-10-19(21)24/h5-10,12,15H,11,13-14H2,1-4H3.
What are the key properties of 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one?
1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one has a molecular weight of 360.44 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 146006222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).