2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one

C14H14F2O3 — CID 175942612

IUPAC2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one
SMILESO=C1CCC(O)=CC1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2O3/c15-14(16)19-12-4-1-9(2-5-12)7-10-8-11(17)3-6-13(10)18/h1-2,4-5,8,10,14,17H,3,6-7H2
InChIKeyXCDNWXMVLXRPEE-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.25
Rot. Bonds4

About 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one

2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one (PubChem CID 175942612) has the molecular formula C14H14F2O3 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one
PubChem CID175942612
Molecular FormulaC14H14F2O3
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one
SMILESO=C1CCC(O)=CC1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2O3/c15-14(16)19-12-4-1-9(2-5-12)7-10-8-11(17)3-6-13(10)18/h1-2,4-5,8,10,14,17H,3,6-7H2
InChIKeyXCDNWXMVLXRPEE-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one
CID 175942595
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
4-[4-(difluoromethoxy)phenyl]-1,1-difluoro-2-methylbutan-2-ol
CID 80605943
3-[[4-(difluoromethoxy)phenyl]methyl]-6-(oxolan-3-yl)piperazine-2,5-dione
CID 167899255
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
CID 176953045
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 162636334
[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 2341976
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
2-[4-(difluoromethoxy)phenyl]-N-piperidin-4-ylacetamide
CID 119387703

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one (CID 175942612) is 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one is O=C1CCC(O)=CC1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one?
The InChIKey is XCDNWXMVLXRPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O3/c15-14(16)19-12-4-1-9(2-5-12)7-10-8-11(17)3-6-13(10)18/h1-2,4-5,8,10,14,17H,3,6-7H2.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one?
2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one has a molecular weight of 268.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one is sourced from PubChem (CID 175942612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).