1-propan-2-yl-1-(trifluoromethyl)cycloheptane

C11H19F3 — CID 146637016

IUPAC1-propan-2-yl-1-(trifluoromethyl)cycloheptane
SMILESCC(C)C1(C(F)(F)F)CCCCCC1
InChIInChI=1S/C11H19F3/c1-9(2)10(11(12,13)14)7-5-3-4-6-8-10/h9H,3-8H2,1-2H3
InChIKeyPSXVCLOEBSVVRX-UHFFFAOYSA-N
MW208.27 g/mol
LogP4.55
Rot. Bonds1

About 1-propan-2-yl-1-(trifluoromethyl)cycloheptane

1-propan-2-yl-1-(trifluoromethyl)cycloheptane (PubChem CID 146637016) has the molecular formula C11H19F3 and a molecular weight of 208.27 g/mol. Its IUPAC name is 1-propan-2-yl-1-(trifluoromethyl)cycloheptane.

Molecular Properties

Compound Name1-propan-2-yl-1-(trifluoromethyl)cycloheptane
PubChem CID146637016
Molecular FormulaC11H19F3
Molecular Weight208.27 g/mol
Exact Mass208.14
IUPAC Name1-propan-2-yl-1-(trifluoromethyl)cycloheptane
SMILESCC(C)C1(C(F)(F)F)CCCCCC1
InChIInChI=1S/C11H19F3/c1-9(2)10(11(12,13)14)7-5-3-4-6-8-10/h9H,3-8H2,1-2H3
InChIKeyPSXVCLOEBSVVRX-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1-(trifluoromethyl)cycloheptane?
The IUPAC name of 1-propan-2-yl-1-(trifluoromethyl)cycloheptane (CID 146637016) is 1-propan-2-yl-1-(trifluoromethyl)cycloheptane.
What is the SMILES notation for 1-propan-2-yl-1-(trifluoromethyl)cycloheptane?
The canonical SMILES for 1-propan-2-yl-1-(trifluoromethyl)cycloheptane is CC(C)C1(C(F)(F)F)CCCCCC1.
What is the InChIKey of 1-propan-2-yl-1-(trifluoromethyl)cycloheptane?
The InChIKey is PSXVCLOEBSVVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3/c1-9(2)10(11(12,13)14)7-5-3-4-6-8-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-propan-2-yl-1-(trifluoromethyl)cycloheptane?
1-propan-2-yl-1-(trifluoromethyl)cycloheptane has a molecular weight of 208.27 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-(trifluoromethyl)cycloheptane is sourced from PubChem (CID 146637016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).