1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane

C9H16ClF3O — CID 82954092

IUPAC1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane
SMILESCC(CCCl)CCOCCC(F)(F)F
InChIInChI=1S/C9H16ClF3O/c1-8(2-5-10)3-6-14-7-4-9(11,12)13/h8H,2-7H2,1H3
InChIKeyYFXSPEAPSBZGIZ-UHFFFAOYSA-N
MW232.67 g/mol
LogP3.61
Rot. Bonds7

About 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane

1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane (PubChem CID 82954092) has the molecular formula C9H16ClF3O and a molecular weight of 232.67 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane.

Molecular Properties

Compound Name1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane
PubChem CID82954092
Molecular FormulaC9H16ClF3O
Molecular Weight232.67 g/mol
Exact Mass232.08
IUPAC Name1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane
SMILESCC(CCCl)CCOCCC(F)(F)F
InChIInChI=1S/C9H16ClF3O/c1-8(2-5-10)3-6-14-7-4-9(11,12)13/h8H,2-7H2,1H3
InChIKeyYFXSPEAPSBZGIZ-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 53.61
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-3-methyl-5-(3,3,3-trifluoropropoxy)pentane?
The IUPAC name of 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane (CID 82954092) is 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane.
What is the SMILES notation for 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane?
The canonical SMILES for 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane is CC(CCCl)CCOCCC(F)(F)F.
What is the InChIKey of 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane?
The InChIKey is YFXSPEAPSBZGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF3O/c1-8(2-5-10)3-6-14-7-4-9(11,12)13/h8H,2-7H2,1H3.
What are the key properties of 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane?
1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane has a molecular weight of 232.67 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane is sourced from PubChem (CID 82954092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).