(1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol

C9H15FO2 — CID 162713264

IUPAC(1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol
SMILESC=C1[C@@H](C)C[C@H](O)[C@]1(CO)CF
InChIInChI=1S/C9H15FO2/c1-6-3-8(12)9(4-10,5-11)7(6)2/h6,8,11-12H,2-5H2,1H3/t6-,8-,9-/m0/s1
InChIKeyPMSGPEPYEZJFGG-XVYDVKMFSA-N
MW174.21 g/mol
LogP0.89
Rot. Bonds2

About (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol

(1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol (PubChem CID 162713264) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol
PubChem CID162713264
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Name(1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol
SMILESC=C1[C@@H](C)C[C@H](O)[C@]1(CO)CF
InChIInChI=1S/C9H15FO2/c1-6-3-8(12)9(4-10,5-11)7(6)2/h6,8,11-12H,2-5H2,1H3/t6-,8-,9-/m0/s1
InChIKeyPMSGPEPYEZJFGG-XVYDVKMFSA-N
XLogP0.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol?
The IUPAC name of (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol (CID 162713264) is (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol is C=C1[C@@H](C)C[C@H](O)[C@]1(CO)CF.
What is the InChIKey of (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol?
The InChIKey is PMSGPEPYEZJFGG-XVYDVKMFSA-N. The full InChI is InChI=1S/C9H15FO2/c1-6-3-8(12)9(4-10,5-11)7(6)2/h6,8,11-12H,2-5H2,1H3/t6-,8-,9-/m0/s1.
What are the key properties of (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol?
(1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol has a molecular weight of 174.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyl-3-methylidenecyclopentan-1-ol is sourced from PubChem (CID 162713264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).