(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate

C16H25F3O2 — CID 171341988

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCCCC(F)(F)F)C2
InChIInChI=1S/C16H25F3O2/c1-14(2)11-7-9-15(14,3)12(10-11)21-13(20)6-4-5-8-16(17,18)19/h11-12H,4-10H2,1-3H3
InChIKeyHUXKWHYKLNBXKR-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.87
Rot. Bonds5

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate (PubChem CID 171341988) has the molecular formula C16H25F3O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate
PubChem CID171341988
Molecular FormulaC16H25F3O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCCCC(F)(F)F)C2
InChIInChI=1S/C16H25F3O2/c1-14(2)11-7-9-15(14,3)12(10-11)21-13(20)6-4-5-8-16(17,18)19/h11-12H,4-10H2,1-3H3
InChIKeyHUXKWHYKLNBXKR-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate (CID 171341988) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate is CC1(C)C2CCC1(C)C(OC(=O)CCCCC(F)(F)F)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate?
The InChIKey is HUXKWHYKLNBXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O2/c1-14(2)11-7-9-15(14,3)12(10-11)21-13(20)6-4-5-8-16(17,18)19/h11-12H,4-10H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate has a molecular weight of 306.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6,6-trifluorohexanoate is sourced from PubChem (CID 171341988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).