3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol

C23H21ClF3NO2 — CID 25254147

IUPAC3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
SMILESCc1cc(C(O)(C(C)c2ccc(OCc3ccccc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H21ClF3NO2/c1-15-12-18(10-11-28-15)22(29,23(25,26)27)16(2)20-9-8-19(13-21(20)24)30-14-17-6-4-3-5-7-17/h3-13,16,29H,14H2,1-2H3
InChIKeyRPBWXEQRVBVWHH-UHFFFAOYSA-N
MW435.87 g/mol
LogP6.18
Rot. Bonds6

About 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol

3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol (PubChem CID 25254147) has the molecular formula C23H21ClF3NO2 and a molecular weight of 435.87 g/mol. Its IUPAC name is 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
PubChem CID25254147
Molecular FormulaC23H21ClF3NO2
Molecular Weight435.87 g/mol
Exact Mass435.12
IUPAC Name3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
SMILESCc1cc(C(O)(C(C)c2ccc(OCc3ccccc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H21ClF3NO2/c1-15-12-18(10-11-28-15)22(29,23(25,26)27)16(2)20-9-8-19(13-21(20)24)30-14-17-6-4-3-5-7-17/h3-13,16,29H,14H2,1-2H3
InChIKeyRPBWXEQRVBVWHH-UHFFFAOYSA-N
XLogP6.18
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The IUPAC name of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol (CID 25254147) is 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The canonical SMILES for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol is Cc1cc(C(O)(C(C)c2ccc(OCc3ccccc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The InChIKey is RPBWXEQRVBVWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO2/c1-15-12-18(10-11-28-15)22(29,23(25,26)27)16(2)20-9-8-19(13-21(20)24)30-14-17-6-4-3-5-7-17/h3-13,16,29H,14H2,1-2H3.
What are the key properties of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol has a molecular weight of 435.87 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 25254147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).