[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate

C18H23Cl2FO2 — CID 134877102

IUPAC[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccc(F)cc2)[C@H](OC(=O)C(Cl)Cl)C1
InChIInChI=1S/C18H23Cl2FO2/c1-11-4-9-14(15(10-11)23-17(22)16(19)20)18(2,3)12-5-7-13(21)8-6-12/h5-8,11,14-16H,4,9-10H2,1-3H3/t11-,14-,15-/m1/s1
InChIKeyUSAZJSFQGNQPNX-KCPJHIHWSA-N
MW361.28 g/mol
LogP5.26
Rot. Bonds4

About [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate

[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate (PubChem CID 134877102) has the molecular formula C18H23Cl2FO2 and a molecular weight of 361.28 g/mol. Its IUPAC name is [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate
PubChem CID134877102
Molecular FormulaC18H23Cl2FO2
Molecular Weight361.28 g/mol
Exact Mass360.11
IUPAC Name[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccc(F)cc2)[C@H](OC(=O)C(Cl)Cl)C1
InChIInChI=1S/C18H23Cl2FO2/c1-11-4-9-14(15(10-11)23-17(22)16(19)20)18(2,3)12-5-7-13(21)8-6-12/h5-8,11,14-16H,4,9-10H2,1-3H3/t11-,14-,15-/m1/s1
InChIKeyUSAZJSFQGNQPNX-KCPJHIHWSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+)-8-Phenylmenthyl chloroacetate
CID 4202315
(1R,2S,5R)-(+)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl chloroacetate
CID 11141385
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate
CID 134889249
(-)-(1R,2S)-2-phenylcyclohexyl chloroacetate
CID 14295383
8-Phenylmenthol chloroformate
CID 14571490
[5-Methyl-2-(2-phenylpropan-2-yl)cyclohexyl] acetate
CID 85187126
[4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate
CID 20615162
[4-(4-Butyl-3-fluorophenyl)cyclohexyl] 3-chloroprop-2-enoate
CID 73686011
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate
CID 10946461
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate
CID 10991513
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 11011673
[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] 2,2-dichloroacetate
CID 11783256

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate?
The IUPAC name of [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate (CID 134877102) is [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate.
What is the SMILES notation for [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate?
The canonical SMILES for [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate is C[C@@H]1CC[C@@H](C(C)(C)c2ccc(F)cc2)[C@H](OC(=O)C(Cl)Cl)C1.
What is the InChIKey of [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate?
The InChIKey is USAZJSFQGNQPNX-KCPJHIHWSA-N. The full InChI is InChI=1S/C18H23Cl2FO2/c1-11-4-9-14(15(10-11)23-17(22)16(19)20)18(2,3)12-5-7-13(21)8-6-12/h5-8,11,14-16H,4,9-10H2,1-3H3/t11-,14-,15-/m1/s1.
What are the key properties of [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate?
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate has a molecular weight of 361.28 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate is sourced from PubChem (CID 134877102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).