CID 161107965

C36H57ClF2O3 — CID 161107965

IUPAC—
SMILESCOc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc(CO)cc2C(C)(C)C)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C18H20ClFO.C18H21FO2.8H2/c1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;1-18(2,3)16-9-12(11-20)5-7-14(16)15-10-13(21-4)6-8-17(15)19;;;;;;;;/h5-10H,11H2,1-4H3;5-10,20H,11H2,1-4H3;8*1H/i;;7*1+2T;1+2
InChIKeyUJHRBOLFQMDKEZ-SKPWYDBASA-N
MW641.42 g/mol
LogP11.80
Rot. Bonds6

About CID 161107965

CID 161107965 (PubChem CID 161107965) has the molecular formula C36H57ClF2O3 and a molecular weight of 641.42 g/mol.

Molecular Properties

Compound NameCID 161107965
PubChem CID161107965
Molecular FormulaC36H57ClF2O3
Molecular Weight641.42 g/mol
Exact Mass640.52
IUPAC Name—
SMILESCOc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc(CO)cc2C(C)(C)C)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C18H20ClFO.C18H21FO2.8H2/c1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;1-18(2,3)16-9-12(11-20)5-7-14(16)15-10-13(21-4)6-8-17(15)19;;;;;;;;/h5-10H,11H2,1-4H3;5-10,20H,11H2,1-4H3;8*1H/i;;7*1+2T;1+2
InChIKeyUJHRBOLFQMDKEZ-SKPWYDBASA-N
XLogP11.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.42
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161107965?
The IUPAC name of CID 161107965 (CID 161107965) is not available.
What is the SMILES notation for CID 161107965?
The canonical SMILES for CID 161107965 is COc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc(CO)cc2C(C)(C)C)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 161107965?
The InChIKey is UJHRBOLFQMDKEZ-SKPWYDBASA-N. The full InChI is InChI=1S/C18H20ClFO.C18H21FO2.8H2/c1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;1-18(2,3)16-9-12(11-20)5-7-14(16)15-10-13(21-4)6-8-17(15)19;;;;;;;;/h5-10H,11H2,1-4H3;5-10,20H,11H2,1-4H3;8*1H/i;;7*1+2T;1+2.
What are the key properties of CID 161107965?
CID 161107965 has a molecular weight of 641.42 g/mol, XLogP of 11.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161107965 is sourced from PubChem (CID 161107965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).