1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene

C21H14F6O — CID 143471848

IUPAC1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESFc1ccc(C(c2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1
InChIInChI=1S/C21H14F6O/c22-16-8-6-14(7-9-16)19(13-4-2-1-3-5-13)15-10-17(23)12-18(11-15)28-21(26,27)20(24)25/h1-12,19-20H
InChIKeyVRSNXINRMBKNIP-UHFFFAOYSA-N
MW396.33 g/mol
LogP6.38
Rot. Bonds6

About 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene

1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 143471848) has the molecular formula C21H14F6O and a molecular weight of 396.33 g/mol. Its IUPAC name is 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID143471848
Molecular FormulaC21H14F6O
Molecular Weight396.33 g/mol
Exact Mass396.09
IUPAC Name1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESFc1ccc(C(c2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1
InChIInChI=1S/C21H14F6O/c22-16-8-6-14(7-9-16)19(13-4-2-1-3-5-13)15-10-17(23)12-18(11-15)28-21(26,27)20(24)25/h1-12,19-20H
InChIKeyVRSNXINRMBKNIP-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene (CID 143471848) is 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene is Fc1ccc(C(c2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.
What is the InChIKey of 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is VRSNXINRMBKNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O/c22-16-8-6-14(7-9-16)19(13-4-2-1-3-5-13)15-10-17(23)12-18(11-15)28-21(26,27)20(24)25/h1-12,19-20H.
What are the key properties of 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene?
1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 396.33 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 143471848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).