[1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane

C11H18ClF3O — CID 112570455

IUPAC[1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane
SMILESFC(F)(F)COCCC(CCl)C1CCCC1
InChIInChI=1S/C11H18ClF3O/c12-7-10(9-3-1-2-4-9)5-6-16-8-11(13,14)15/h9-10H,1-8H2
InChIKeyDIGUXKKMJIGIKE-UHFFFAOYSA-N
MW258.71 g/mol
LogP4.00
Rot. Bonds6

About [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane

[1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane (PubChem CID 112570455) has the molecular formula C11H18ClF3O and a molecular weight of 258.71 g/mol. Its IUPAC name is [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane.

Molecular Properties

Compound Name[1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane
PubChem CID112570455
Molecular FormulaC11H18ClF3O
Molecular Weight258.71 g/mol
Exact Mass258.10
IUPAC Name[1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane
SMILESFC(F)(F)COCCC(CCl)C1CCCC1
InChIInChI=1S/C11H18ClF3O/c12-7-10(9-3-1-2-4-9)5-6-16-8-11(13,14)15/h9-10H,1-8H2
InChIKeyDIGUXKKMJIGIKE-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane?
The IUPAC name of [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane (CID 112570455) is [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane.
What is the SMILES notation for [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane?
The canonical SMILES for [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane is FC(F)(F)COCCC(CCl)C1CCCC1.
What is the InChIKey of [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane?
The InChIKey is DIGUXKKMJIGIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF3O/c12-7-10(9-3-1-2-4-9)5-6-16-8-11(13,14)15/h9-10H,1-8H2.
What are the key properties of [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane?
[1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane has a molecular weight of 258.71 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane is sourced from PubChem (CID 112570455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).