[4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol

C16H12F6O3 — CID 89296701

IUPAC[4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
SMILESOCc1cc(C(O)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIInChI=1S/C16H12F6O3/c17-11-4-9(5-12(6-11)25-16(21,22)15(19)20)14(24)8-1-2-13(18)10(3-8)7-23/h1-6,14-15,23-24H,7H2
InChIKeyDIDGUPFYOWHNDC-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.78
Rot. Bonds6

About [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol

[4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol (PubChem CID 89296701) has the molecular formula C16H12F6O3 and a molecular weight of 366.26 g/mol. Its IUPAC name is [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol.

Molecular Properties

Compound Name[4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
PubChem CID89296701
Molecular FormulaC16H12F6O3
Molecular Weight366.26 g/mol
Exact Mass366.07
IUPAC Name[4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
SMILESOCc1cc(C(O)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIInChI=1S/C16H12F6O3/c17-11-4-9(5-12(6-11)25-16(21,22)15(19)20)14(24)8-1-2-13(18)10(3-8)7-23/h1-6,14-15,23-24H,7H2
InChIKeyDIDGUPFYOWHNDC-UHFFFAOYSA-N
XLogP3.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-3-methoxyphenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
CID 59458706
tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate
CID 87152267
1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143471848
1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474978
2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile
CID 59192646
acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol
CID 143472242
N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 143472922
1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
CID 171872202
3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
CID 141172743
3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide
CID 89360076
1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59192723
2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
CID 3053570

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol?
The IUPAC name of [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol (CID 89296701) is [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol.
What is the SMILES notation for [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol?
The canonical SMILES for [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol is OCc1cc(C(O)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.
What is the InChIKey of [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol?
The InChIKey is DIDGUPFYOWHNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O3/c17-11-4-9(5-12(6-11)25-16(21,22)15(19)20)14(24)8-1-2-13(18)10(3-8)7-23/h1-6,14-15,23-24H,7H2.
What are the key properties of [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol?
[4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol has a molecular weight of 366.26 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(hydroxymethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol is sourced from PubChem (CID 89296701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).