(3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol

C24H22F6O — CID 155808982

IUPAC(3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol
SMILESC[C@@H](C[C@H](CCO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2c1
InChIInChI=1S/C24H22F6O/c1-15(17-7-6-16-4-2-3-5-18(16)11-17)10-19(8-9-31)20-12-21(23(25,26)27)14-22(13-20)24(28,29)30/h2-7,11-15,19,31H,8-10H2,1H3/t15-,19-/m0/s1
InChIKeySWIYAVINRILCHY-KXBFYZLASA-N
MW440.43 g/mol
LogP7.54
Rot. Bonds6

About (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol

(3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol (PubChem CID 155808982) has the molecular formula C24H22F6O and a molecular weight of 440.43 g/mol. Its IUPAC name is (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol.

Molecular Properties

Compound Name(3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol
PubChem CID155808982
Molecular FormulaC24H22F6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name(3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol
SMILESC[C@@H](C[C@H](CCO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2c1
InChIInChI=1S/C24H22F6O/c1-15(17-7-6-16-4-2-3-5-18(16)11-17)10-19(8-9-31)20-12-21(23(25,26)27)14-22(13-20)24(28,29)30/h2-7,11-15,19,31H,8-10H2,1H3/t15-,19-/m0/s1
InChIKeySWIYAVINRILCHY-KXBFYZLASA-N
XLogP7.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol?
The IUPAC name of (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol (CID 155808982) is (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol.
What is the SMILES notation for (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol?
The canonical SMILES for (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol is C[C@@H](C[C@H](CCO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2c1.
What is the InChIKey of (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol?
The InChIKey is SWIYAVINRILCHY-KXBFYZLASA-N. The full InChI is InChI=1S/C24H22F6O/c1-15(17-7-6-16-4-2-3-5-18(16)11-17)10-19(8-9-31)20-12-21(23(25,26)27)14-22(13-20)24(28,29)30/h2-7,11-15,19,31H,8-10H2,1H3/t15-,19-/m0/s1.
What are the key properties of (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol?
(3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol has a molecular weight of 440.43 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[3,5-bis(trifluoromethyl)phenyl]-5-naphthalen-2-ylhexan-1-ol is sourced from PubChem (CID 155808982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).