1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one

C23H41F3O — CID 70050399

IUPAC1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one
SMILESO=C(CCCCCCCCCCCCCCC(F)(F)F)CC1CCCCC1
InChIInChI=1S/C23H41F3O/c24-23(25,26)19-15-10-8-6-4-2-1-3-5-7-9-14-18-22(27)20-21-16-12-11-13-17-21/h21H,1-20H2
InChIKeyRPEFMQQQUXJRBH-UHFFFAOYSA-N
MW390.57 g/mol
LogP8.55
Rot. Bonds16

About 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one

1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one (PubChem CID 70050399) has the molecular formula C23H41F3O and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one
PubChem CID70050399
Molecular FormulaC23H41F3O
Molecular Weight390.57 g/mol
Exact Mass390.31
IUPAC Name1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one
SMILESO=C(CCCCCCCCCCCCCCC(F)(F)F)CC1CCCCC1
InChIInChI=1S/C23H41F3O/c24-23(25,26)19-15-10-8-6-4-2-1-3-5-7-9-14-18-22(27)20-21-16-12-11-13-17-21/h21H,1-20H2
InChIKeyRPEFMQQQUXJRBH-UHFFFAOYSA-N
XLogP8.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one?
The IUPAC name of 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one (CID 70050399) is 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one.
What is the SMILES notation for 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one?
The canonical SMILES for 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one is O=C(CCCCCCCCCCCCCCC(F)(F)F)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one?
The InChIKey is RPEFMQQQUXJRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F3O/c24-23(25,26)19-15-10-8-6-4-2-1-3-5-7-9-14-18-22(27)20-21-16-12-11-13-17-21/h21H,1-20H2.
What are the key properties of 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one?
1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one has a molecular weight of 390.57 g/mol, XLogP of 8.55, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one is sourced from PubChem (CID 70050399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).