1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane

C14H16ClF3 — CID 63510947

IUPAC1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
SMILESFC(F)(F)c1cccc(C2CCCCCC2Cl)c1
InChIInChI=1S/C14H16ClF3/c15-13-8-3-1-2-7-12(13)10-5-4-6-11(9-10)14(16,17)18/h4-6,9,12-13H,1-3,7-8H2
InChIKeyMYUSVMGWTBMFFL-UHFFFAOYSA-N
MW276.73 g/mol
LogP5.36
Rot. Bonds1

About 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane

1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane (PubChem CID 63510947) has the molecular formula C14H16ClF3 and a molecular weight of 276.73 g/mol. Its IUPAC name is 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
PubChem CID63510947
Molecular FormulaC14H16ClF3
Molecular Weight276.73 g/mol
Exact Mass276.09
IUPAC Name1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
SMILESFC(F)(F)c1cccc(C2CCCCCC2Cl)c1
InChIInChI=1S/C14H16ClF3/c15-13-8-3-1-2-7-12(13)10-5-4-6-11(9-10)14(16,17)18/h4-6,9,12-13H,1-3,7-8H2
InChIKeyMYUSVMGWTBMFFL-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.73
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane?
The IUPAC name of 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane (CID 63510947) is 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane.
What is the SMILES notation for 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane?
The canonical SMILES for 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane is FC(F)(F)c1cccc(C2CCCCCC2Cl)c1.
What is the InChIKey of 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane?
The InChIKey is MYUSVMGWTBMFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3/c15-13-8-3-1-2-7-12(13)10-5-4-6-11(9-10)14(16,17)18/h4-6,9,12-13H,1-3,7-8H2.
What are the key properties of 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane?
1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane has a molecular weight of 276.73 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane is sourced from PubChem (CID 63510947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).