(2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol

C9H13Cl3O — CID 13238455

IUPAC(2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol
SMILESO[C@H](CC1=CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h4,8,13H,1-3,5-6H2/t8-/m1/s1
InChIKeyKUSFVRMWFWPWNV-MRVPVSSYSA-N
MW243.56 g/mol
LogP3.61
Rot. Bonds2

About (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol

(2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol (PubChem CID 13238455) has the molecular formula C9H13Cl3O and a molecular weight of 243.56 g/mol. Its IUPAC name is (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol
PubChem CID13238455
Molecular FormulaC9H13Cl3O
Molecular Weight243.56 g/mol
Exact Mass242.00
IUPAC Name(2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol
SMILESO[C@H](CC1=CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h4,8,13H,1-3,5-6H2/t8-/m1/s1
InChIKeyKUSFVRMWFWPWNV-MRVPVSSYSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol?
The IUPAC name of (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol (CID 13238455) is (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol is O[C@H](CC1=CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol?
The InChIKey is KUSFVRMWFWPWNV-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13Cl3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h4,8,13H,1-3,5-6H2/t8-/m1/s1.
What are the key properties of (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol?
(2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol has a molecular weight of 243.56 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol is sourced from PubChem (CID 13238455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).