1-(fluoromethyl)-3-methyladamantane

C12H19F — CID 10103817

IUPAC1-(fluoromethyl)-3-methyladamantane
SMILESCC12CC3CC(C1)CC(CF)(C3)C2
InChIInChI=1S/C12H19F/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10H,2-8H2,1H3
InChIKeyNLEZKNOBFCVLKM-UHFFFAOYSA-N
MW182.28 g/mol
LogP3.56
Rot. Bonds1

About 1-(fluoromethyl)-3-methyladamantane

1-(fluoromethyl)-3-methyladamantane (PubChem CID 10103817) has the molecular formula C12H19F and a molecular weight of 182.28 g/mol. Its IUPAC name is 1-(fluoromethyl)-3-methyladamantane.

Molecular Properties

Compound Name1-(fluoromethyl)-3-methyladamantane
PubChem CID10103817
Molecular FormulaC12H19F
Molecular Weight182.28 g/mol
Exact Mass182.15
IUPAC Name1-(fluoromethyl)-3-methyladamantane
SMILESCC12CC3CC(C1)CC(CF)(C3)C2
InChIInChI=1S/C12H19F/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10H,2-8H2,1H3
InChIKeyNLEZKNOBFCVLKM-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-3-methyladamantane?
The IUPAC name of 1-(fluoromethyl)-3-methyladamantane (CID 10103817) is 1-(fluoromethyl)-3-methyladamantane.
What is the SMILES notation for 1-(fluoromethyl)-3-methyladamantane?
The canonical SMILES for 1-(fluoromethyl)-3-methyladamantane is CC12CC3CC(C1)CC(CF)(C3)C2.
What is the InChIKey of 1-(fluoromethyl)-3-methyladamantane?
The InChIKey is NLEZKNOBFCVLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10H,2-8H2,1H3.
What are the key properties of 1-(fluoromethyl)-3-methyladamantane?
1-(fluoromethyl)-3-methyladamantane has a molecular weight of 182.28 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-3-methyladamantane is sourced from PubChem (CID 10103817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).