1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

C12H20ClF3O — CID 66036021

IUPAC1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESFC(F)(F)COCCCC1(CCl)CCCCC1
InChIInChI=1S/C12H20ClF3O/c13-9-11(5-2-1-3-6-11)7-4-8-17-10-12(14,15)16/h1-10H2
InChIKeyDKDHDWMOZHTHMF-UHFFFAOYSA-N
MW272.74 g/mol
LogP4.53
Rot. Bonds6

About 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (PubChem CID 66036021) has the molecular formula C12H20ClF3O and a molecular weight of 272.74 g/mol. Its IUPAC name is 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.

Molecular Properties

Compound Name1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
PubChem CID66036021
Molecular FormulaC12H20ClF3O
Molecular Weight272.74 g/mol
Exact Mass272.12
IUPAC Name1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESFC(F)(F)COCCCC1(CCl)CCCCC1
InChIInChI=1S/C12H20ClF3O/c13-9-11(5-2-1-3-6-11)7-4-8-17-10-12(14,15)16/h1-10H2
InChIKeyDKDHDWMOZHTHMF-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-(3,3-dimethylbutyl)-6-fluorooxane
CID 146324171
[5-Chloro-1-ethoxy-5,5-difluoro-2-(methoxymethyl)pentan-2-yl]cyclohexane
CID 176206020
1-[3-Chloropropoxy(difluoro)methyl]-1-(trifluoromethyl)cyclohexane
CID 11323877
4-Tert-butyl-1-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 55192064
5-Chloro-6,6-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61732261
1-Chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane
CID 61732480
1-Chloro-2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 61732681
1-Chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 61733290
1-Chloro-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 61733293
1-Chloro-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 61735333
1-Chloro-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 63460414
1-Chloro-4-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 63461680

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The IUPAC name of 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (CID 66036021) is 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.
What is the SMILES notation for 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The canonical SMILES for 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is FC(F)(F)COCCCC1(CCl)CCCCC1.
What is the InChIKey of 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The InChIKey is DKDHDWMOZHTHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF3O/c13-9-11(5-2-1-3-6-11)7-4-8-17-10-12(14,15)16/h1-10H2.
What are the key properties of 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane has a molecular weight of 272.74 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is sourced from PubChem (CID 66036021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).