1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane

C22H24F6O — CID 143471744

IUPAC1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane
SMILESCC.CC(C)(c1cc(F)cc(C(F)(F)C(F)F)c1)c1ccc(F)c(OC2CC2)c1
InChIInChI=1S/C20H18F6O.C2H6/c1-19(2,11-3-6-16(22)17(10-11)27-15-4-5-15)12-7-13(9-14(21)8-12)20(25,26)18(23)24;1-2/h3,6-10,15,18H,4-5H2,1-2H3;1-2H3
InChIKeyDOZKHUILBXPRIR-UHFFFAOYSA-N
MW418.42 g/mol
LogP7.22
Rot. Bonds6

About 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane

1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane (PubChem CID 143471744) has the molecular formula C22H24F6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane.

Molecular Properties

Compound Name1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane
PubChem CID143471744
Molecular FormulaC22H24F6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane
SMILESCC.CC(C)(c1cc(F)cc(C(F)(F)C(F)F)c1)c1ccc(F)c(OC2CC2)c1
InChIInChI=1S/C20H18F6O.C2H6/c1-19(2,11-3-6-16(22)17(10-11)27-15-4-5-15)12-7-13(9-14(21)8-12)20(25,26)18(23)24;1-2/h3,6-10,15,18H,4-5H2,1-2H3;1-2H3
InChIKeyDOZKHUILBXPRIR-UHFFFAOYSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 83806996
2-cyclobutyloxy-1,4-difluorobenzene
CID 130038404
3-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidine
CID 83807041
(R)-(4-fluoro-3-propan-2-yloxyphenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanamine
CID 143472632
2-amino-1-[4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591546
1-cyclopropyloxy-4-[2-(4-cyclopropyloxyphenyl)propan-2-yl]benzene
CID 175031556
2-cyclopropyloxy-4-(trifluoromethyl)benzonitrile;hydrochloride
CID 169186429
1-(3-cyclopentyloxy-4-fluorophenyl)ethanamine;hydrochloride
CID 155346993
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoropropan-2-ol
CID 162262584
(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)-N-methylethanamine
CID 142399949
2-cyclohexyloxy-4-(trifluoromethyl)aniline
CID 162679508

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane?
The IUPAC name of 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane (CID 143471744) is 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane.
What is the SMILES notation for 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane?
The canonical SMILES for 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane is CC.CC(C)(c1cc(F)cc(C(F)(F)C(F)F)c1)c1ccc(F)c(OC2CC2)c1.
What is the InChIKey of 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane?
The InChIKey is DOZKHUILBXPRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O.C2H6/c1-19(2,11-3-6-16(22)17(10-11)27-15-4-5-15)12-7-13(9-14(21)8-12)20(25,26)18(23)24;1-2/h3,6-10,15,18H,4-5H2,1-2H3;1-2H3.
What are the key properties of 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane?
1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane has a molecular weight of 418.42 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclopropyloxy-4-fluorophenyl)propan-2-yl]-3-fluoro-5-(1,1,2,2-tetrafluoroethyl)benzene;ethane is sourced from PubChem (CID 143471744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).