1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane

C12H20ClF3O — CID 64507072

IUPAC1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
SMILESFC(F)(F)COCCCC1CCCCC(Cl)C1
InChIInChI=1S/C12H20ClF3O/c13-11-6-2-1-4-10(8-11)5-3-7-17-9-12(14,15)16/h10-11H,1-9H2
InChIKeyMIVLQDHSSNKGOU-UHFFFAOYSA-N
MW272.74 g/mol
LogP4.53
Rot. Bonds5

About 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane

1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane (PubChem CID 64507072) has the molecular formula C12H20ClF3O and a molecular weight of 272.74 g/mol. Its IUPAC name is 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
PubChem CID64507072
Molecular FormulaC12H20ClF3O
Molecular Weight272.74 g/mol
Exact Mass272.12
IUPAC Name1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
SMILESFC(F)(F)COCCCC1CCCCC(Cl)C1
InChIInChI=1S/C12H20ClF3O/c13-11-6-2-1-4-10(8-11)5-3-7-17-9-12(14,15)16/h10-11H,1-9H2
InChIKeyMIVLQDHSSNKGOU-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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'}

Analyze 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Chloro-6-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61732263
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-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane
CID 61735097
[1-Chloro-5-(2,2,2-trifluoroethoxy)pentyl]cyclopropane
CID 63358356
5-Chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 63560127
[1-Chloro-6-(2,2,2-trifluoroethoxy)hexyl]cyclopropane
CID 64507324
6-Chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
CID 64508910
6-Chloro-7-methyl-1-(2,2,2-trifluoroethoxy)octane
CID 64509560
1-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane
CID 64515673

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane?
The IUPAC name of 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane (CID 64507072) is 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane.
What is the SMILES notation for 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane?
The canonical SMILES for 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane is FC(F)(F)COCCCC1CCCCC(Cl)C1.
What is the InChIKey of 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane?
The InChIKey is MIVLQDHSSNKGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF3O/c13-11-6-2-1-4-10(8-11)5-3-7-17-9-12(14,15)16/h10-11H,1-9H2.
What are the key properties of 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane?
1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane has a molecular weight of 272.74 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane is sourced from PubChem (CID 64507072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).