1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol

C23H21ClF3NO2 — CID 118443460

IUPAC1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C23H21ClF3NO2/c1-21(2,3)22(29,17-5-4-12-28-14-17)19-11-8-16(13-20(19)24)15-6-9-18(10-7-15)30-23(25,26)27/h4-14,29H,1-3H3
InChIKeyQLPCXZPAEJNFBK-UHFFFAOYSA-N
MW435.87 g/mol
LogP6.58
Rot. Bonds4

About 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol

1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol (PubChem CID 118443460) has the molecular formula C23H21ClF3NO2 and a molecular weight of 435.87 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
PubChem CID118443460
Molecular FormulaC23H21ClF3NO2
Molecular Weight435.87 g/mol
Exact Mass435.12
IUPAC Name1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C23H21ClF3NO2/c1-21(2,3)22(29,17-5-4-12-28-14-17)19-11-8-16(13-20(19)24)15-6-9-18(10-7-15)30-23(25,26)27/h4-14,29H,1-3H3
InChIKeyQLPCXZPAEJNFBK-UHFFFAOYSA-N
XLogP6.58
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol?
The IUPAC name of 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol (CID 118443460) is 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol.
What is the SMILES notation for 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol?
The canonical SMILES for 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol is CC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol?
The InChIKey is QLPCXZPAEJNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO2/c1-21(2,3)22(29,17-5-4-12-28-14-17)19-11-8-16(13-20(19)24)15-6-9-18(10-7-15)30-23(25,26)27/h4-14,29H,1-3H3.
What are the key properties of 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol?
1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol has a molecular weight of 435.87 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol is sourced from PubChem (CID 118443460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).