1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one

C14H18ClFO2 — CID 167593818

IUPAC1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one
SMILESCC(C)(C)c1cc(C(=O)CCCO)cc(Cl)c1F
InChIInChI=1S/C14H18ClFO2/c1-14(2,3)10-7-9(8-11(15)13(10)16)12(18)5-4-6-17/h7-8,17H,4-6H2,1-3H3
InChIKeyQFYRVYYQNVRUBV-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.73
Rot. Bonds4

About 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one

1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one (PubChem CID 167593818) has the molecular formula C14H18ClFO2 and a molecular weight of 272.75 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one
PubChem CID167593818
Molecular FormulaC14H18ClFO2
Molecular Weight272.75 g/mol
Exact Mass272.10
IUPAC Name1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one
SMILESCC(C)(C)c1cc(C(=O)CCCO)cc(Cl)c1F
InChIInChI=1S/C14H18ClFO2/c1-14(2,3)10-7-9(8-11(15)13(10)16)12(18)5-4-6-17/h7-8,17H,4-6H2,1-3H3
InChIKeyQFYRVYYQNVRUBV-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1,5-ditert-butyl-3-chloro-2-fluorobenzene
CID 140644518
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
3-amino-1-(3-chloro-5-ethyl-4-fluorophenyl)propan-1-one
CID 117331420
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
3-amino-1-(3-chloro-4-fluoro-5-hydroxyphenyl)propan-1-one
CID 84785700
N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide
CID 167592967
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one
CID 158795341
2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride
CID 122235372

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one (CID 167593818) is 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one is CC(C)(C)c1cc(C(=O)CCCO)cc(Cl)c1F.
What is the InChIKey of 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one?
The InChIKey is QFYRVYYQNVRUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO2/c1-14(2,3)10-7-9(8-11(15)13(10)16)12(18)5-4-6-17/h7-8,17H,4-6H2,1-3H3.
What are the key properties of 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one?
1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one has a molecular weight of 272.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 167593818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).