(1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol

C17H16F2O2 — CID 53483112

IUPAC(1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol
SMILESC=C(OCc1ccccc1)C(F)(F)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H16F2O2/c1-13(21-12-14-8-4-2-5-9-14)17(18,19)16(20)15-10-6-3-7-11-15/h2-11,16,20H,1,12H2/t16-/m0/s1
InChIKeyWYNQNTQLKGGDNV-INIZCTEOSA-N
MW290.31 g/mol
LogP4.09
Rot. Bonds6

About (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol

(1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol (PubChem CID 53483112) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol
PubChem CID53483112
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name(1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol
SMILESC=C(OCc1ccccc1)C(F)(F)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H16F2O2/c1-13(21-12-14-8-4-2-5-9-14)17(18,19)16(20)15-10-6-3-7-11-15/h2-11,16,20H,1,12H2/t16-/m0/s1
InChIKeyWYNQNTQLKGGDNV-INIZCTEOSA-N
XLogP4.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol?
The IUPAC name of (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol (CID 53483112) is (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol is C=C(OCc1ccccc1)C(F)(F)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol?
The InChIKey is WYNQNTQLKGGDNV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-13(21-12-14-8-4-2-5-9-14)17(18,19)16(20)15-10-6-3-7-11-15/h2-11,16,20H,1,12H2/t16-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol?
(1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol has a molecular weight of 290.31 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-phenyl-3-phenylmethoxybut-3-en-1-ol is sourced from PubChem (CID 53483112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).