1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone

C14H17F3O2 — CID 138750720

IUPAC1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone
SMILESCC(=O)c1cccc(C(F)(F)[C@H](C)CCCO)c1F
InChIInChI=1S/C14H17F3O2/c1-9(5-4-8-18)14(16,17)12-7-3-6-11(10(2)19)13(12)15/h3,6-7,9,18H,4-5,8H2,1-2H3/t9-/m1/s1
InChIKeyXOOMNORALGZXEE-SECBINFHSA-N
MW274.28 g/mol
LogP3.53
Rot. Bonds6

About 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone

1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone (PubChem CID 138750720) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone
PubChem CID138750720
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone
SMILESCC(=O)c1cccc(C(F)(F)[C@H](C)CCCO)c1F
InChIInChI=1S/C14H17F3O2/c1-9(5-4-8-18)14(16,17)12-7-3-6-11(10(2)19)13(12)15/h3,6-7,9,18H,4-5,8H2,1-2H3/t9-/m1/s1
InChIKeyXOOMNORALGZXEE-SECBINFHSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-5-(3-bromo-2-fluorophenyl)-5,5-difluoro-4-methylpentan-1-ol
CID 138750776
(4R)-5-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5,5-difluoro-4-methylpentan-1-ol
CID 155479457
3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol
CID 156745497
N-butan-2-yl-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885795
2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide
CID 115764438
N-[4-(dimethylamino)butan-2-yl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 71976318
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136
3-acetyl-2-fluorobenzoic acid
CID 83410719
2-fluoro-N-[2-(methylamino)propyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 120831181
2-fluoro-N-(3-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 115703490
1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 58572634
2-fluoro-N-(4-morpholin-4-ylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 71976035

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone (CID 138750720) is 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone is CC(=O)c1cccc(C(F)(F)[C@H](C)CCCO)c1F.
What is the InChIKey of 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone?
The InChIKey is XOOMNORALGZXEE-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-9(5-4-8-18)14(16,17)12-7-3-6-11(10(2)19)13(12)15/h3,6-7,9,18H,4-5,8H2,1-2H3/t9-/m1/s1.
What are the key properties of 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone?
1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone has a molecular weight of 274.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-1,1-difluoro-5-hydroxy-2-methylpentyl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 138750720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).