7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol

C14H21F3O2 — CID 58621760

IUPAC7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol
SMILESCC1C(C)C2CC1C1C(O)C(C(C)(O)C(F)(F)F)C21
InChIInChI=1S/C14H21F3O2/c1-5-6(2)8-4-7(5)9-10(8)12(18)11(9)13(3,19)14(15,16)17/h5-12,18-19H,4H2,1-3H3
InChIKeySPRCKNRGVFDDPW-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.44
Rot. Bonds1

About 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol

7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol (PubChem CID 58621760) has the molecular formula C14H21F3O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol.

Molecular Properties

Compound Name7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol
PubChem CID58621760
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol
SMILESCC1C(C)C2CC1C1C(O)C(C(C)(O)C(F)(F)F)C21
InChIInChI=1S/C14H21F3O2/c1-5-6(2)8-4-7(5)9-10(8)12(18)11(9)13(3,19)14(15,16)17/h5-12,18-19H,4H2,1-3H3
InChIKeySPRCKNRGVFDDPW-UHFFFAOYSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol?
The IUPAC name of 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol (CID 58621760) is 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol.
What is the SMILES notation for 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol?
The canonical SMILES for 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol is CC1C(C)C2CC1C1C(O)C(C(C)(O)C(F)(F)F)C21.
What is the InChIKey of 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol?
The InChIKey is SPRCKNRGVFDDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O2/c1-5-6(2)8-4-7(5)9-10(8)12(18)11(9)13(3,19)14(15,16)17/h5-12,18-19H,4H2,1-3H3.
What are the key properties of 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol?
7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol has a molecular weight of 278.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]nonan-3-ol is sourced from PubChem (CID 58621760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).