1-[4-(trifluoromethoxy)phenyl]nonan-1-one

C16H21F3O2 — CID 114966864

IUPAC1-[4-(trifluoromethoxy)phenyl]nonan-1-one
SMILESCCCCCCCCC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)21-16(17,18)19/h9-12H,2-8H2,1H3
InChIKeyIBQWJQQWRNUDDW-UHFFFAOYSA-N
MW302.34 g/mol
LogP5.52
Rot. Bonds9

About 1-[4-(trifluoromethoxy)phenyl]nonan-1-one

1-[4-(trifluoromethoxy)phenyl]nonan-1-one (PubChem CID 114966864) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]nonan-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]nonan-1-one
PubChem CID114966864
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1-[4-(trifluoromethoxy)phenyl]nonan-1-one
SMILESCCCCCCCCC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)21-16(17,18)19/h9-12H,2-8H2,1H3
InChIKeyIBQWJQQWRNUDDW-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.34
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
2,2-difluoro-2-(4-nonanoylphenoxy)acetate
CID 168826236
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one
CID 139638747
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 114965085
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
methyl 4-nonanoylbenzoate
CID 70923237

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]nonan-1-one?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]nonan-1-one (CID 114966864) is 1-[4-(trifluoromethoxy)phenyl]nonan-1-one.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]nonan-1-one?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]nonan-1-one is CCCCCCCCC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]nonan-1-one?
The InChIKey is IBQWJQQWRNUDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)21-16(17,18)19/h9-12H,2-8H2,1H3.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]nonan-1-one?
1-[4-(trifluoromethoxy)phenyl]nonan-1-one has a molecular weight of 302.34 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]nonan-1-one is sourced from PubChem (CID 114966864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).