1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene

C14H17ClF4O — CID 151584403

IUPAC1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene
SMILESCC(c1ccc(Cl)cc1)C(C)(C)COC(F)(F)C(F)F
InChIInChI=1S/C14H17ClF4O/c1-9(10-4-6-11(15)7-5-10)13(2,3)8-20-14(18,19)12(16)17/h4-7,9,12H,8H2,1-3H3
InChIKeyQHEBYTPJYIJQFC-UHFFFAOYSA-N
MW312.73 g/mol
LogP5.34
Rot. Bonds6

About 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene

1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene (PubChem CID 151584403) has the molecular formula C14H17ClF4O and a molecular weight of 312.73 g/mol. Its IUPAC name is 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene
PubChem CID151584403
Molecular FormulaC14H17ClF4O
Molecular Weight312.73 g/mol
Exact Mass312.09
IUPAC Name1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene
SMILESCC(c1ccc(Cl)cc1)C(C)(C)COC(F)(F)C(F)F
InChIInChI=1S/C14H17ClF4O/c1-9(10-4-6-11(15)7-5-10)13(2,3)8-20-14(18,19)12(16)17/h4-7,9,12H,8H2,1-3H3
InChIKeyQHEBYTPJYIJQFC-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.73
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene (CID 151584403) is 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene is CC(c1ccc(Cl)cc1)C(C)(C)COC(F)(F)C(F)F.
What is the InChIKey of 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene?
The InChIKey is QHEBYTPJYIJQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF4O/c1-9(10-4-6-11(15)7-5-10)13(2,3)8-20-14(18,19)12(16)17/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene?
1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene has a molecular weight of 312.73 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene is sourced from PubChem (CID 151584403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).