(1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol

C20H25FO2 — CID 157198139

IUPAC(1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CC[C@H](O)c1cccc(OCc2ccccc2)c1F
InChIInChI=1S/C20H25FO2/c1-20(2,3)13-12-17(22)16-10-7-11-18(19(16)21)23-14-15-8-5-4-6-9-15/h4-11,17,22H,12-14H2,1-3H3/t17-/m0/s1
InChIKeyGMTKQGKTBNXRTM-KRWDZBQOSA-N
MW316.42 g/mol
LogP5.26
Rot. Bonds6

About (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol

(1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol (PubChem CID 157198139) has the molecular formula C20H25FO2 and a molecular weight of 316.42 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol
PubChem CID157198139
Molecular FormulaC20H25FO2
Molecular Weight316.42 g/mol
Exact Mass316.18
IUPAC Name(1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CC[C@H](O)c1cccc(OCc2ccccc2)c1F
InChIInChI=1S/C20H25FO2/c1-20(2,3)13-12-17(22)16-10-7-11-18(19(16)21)23-14-15-8-5-4-6-9-15/h4-11,17,22H,12-14H2,1-3H3/t17-/m0/s1
InChIKeyGMTKQGKTBNXRTM-KRWDZBQOSA-N
XLogP5.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol (CID 157198139) is (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol is CC(C)(C)CC[C@H](O)c1cccc(OCc2ccccc2)c1F.
What is the InChIKey of (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol?
The InChIKey is GMTKQGKTBNXRTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25FO2/c1-20(2,3)13-12-17(22)16-10-7-11-18(19(16)21)23-14-15-8-5-4-6-9-15/h4-11,17,22H,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol?
(1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol has a molecular weight of 316.42 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-3-phenylmethoxyphenyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 157198139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).