1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one

C16H22F2O — CID 114964020

IUPAC1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
SMILESCC(CC(=O)Cc1cc(F)ccc1F)CC(C)(C)C
InChIInChI=1S/C16H22F2O/c1-11(10-16(2,3)4)7-14(19)9-12-8-13(17)5-6-15(12)18/h5-6,8,11H,7,9-10H2,1-4H3
InChIKeyURUQWSAXHOSQHF-UHFFFAOYSA-N
MW268.35 g/mol
LogP4.54
Rot. Bonds5

About 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one

1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one (PubChem CID 114964020) has the molecular formula C16H22F2O and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
PubChem CID114964020
Molecular FormulaC16H22F2O
Molecular Weight268.35 g/mol
Exact Mass268.16
IUPAC Name1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
SMILESCC(CC(=O)Cc1cc(F)ccc1F)CC(C)(C)C
InChIInChI=1S/C16H22F2O/c1-11(10-16(2,3)4)7-14(19)9-12-8-13(17)5-6-15(12)18/h5-6,8,11H,7,9-10H2,1-4H3
InChIKeyURUQWSAXHOSQHF-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
4-amino-1-(2,4-difluorophenyl)-6,6-dimethylheptan-2-one
CID 116614717
1-(2,5-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134795
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
1-chloro-3-(2,5-difluorophenyl)propan-2-one
CID 131011955
1-(2,4-difluorophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 64558874
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
CID 114966057
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one
CID 146006222
1-(2-fluoro-5-methylphenyl)-4-methylpentan-2-one
CID 149183535

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one?
The IUPAC name of 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one (CID 114964020) is 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one is CC(CC(=O)Cc1cc(F)ccc1F)CC(C)(C)C.
What is the InChIKey of 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one?
The InChIKey is URUQWSAXHOSQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O/c1-11(10-16(2,3)4)7-14(19)9-12-8-13(17)5-6-15(12)18/h5-6,8,11H,7,9-10H2,1-4H3.
What are the key properties of 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one?
1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one has a molecular weight of 268.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one is sourced from PubChem (CID 114964020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).