4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

C16H13ClF3NO3S — CID 147147845

IUPAC4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESO=S(=O)(c1ccc(Cc2cncc(Cl)c2)c2c1C(O)CC2)C(F)(F)F
InChIInChI=1S/C16H13ClF3NO3S/c17-11-6-9(7-21-8-11)5-10-1-4-14(25(23,24)16(18,19)20)15-12(10)2-3-13(15)22/h1,4,6-8,13,22H,2-3,5H2
InChIKeyBTKJFNFRWDLLQV-UHFFFAOYSA-N
MW391.80 g/mol
LogP3.60
Rot. Bonds3

About 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 147147845) has the molecular formula C16H13ClF3NO3S and a molecular weight of 391.80 g/mol. Its IUPAC name is 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID147147845
Molecular FormulaC16H13ClF3NO3S
Molecular Weight391.80 g/mol
Exact Mass391.03
IUPAC Name4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESO=S(=O)(c1ccc(Cc2cncc(Cl)c2)c2c1C(O)CC2)C(F)(F)F
InChIInChI=1S/C16H13ClF3NO3S/c17-11-6-9(7-21-8-11)5-10-1-4-14(25(23,24)16(18,19)20)15-12(10)2-3-13(15)22/h1,4,6-8,13,22H,2-3,5H2
InChIKeyBTKJFNFRWDLLQV-UHFFFAOYSA-N
XLogP3.60
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (CID 147147845) is 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is O=S(=O)(c1ccc(Cc2cncc(Cl)c2)c2c1C(O)CC2)C(F)(F)F.
What is the InChIKey of 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is BTKJFNFRWDLLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3S/c17-11-6-9(7-21-8-11)5-10-1-4-14(25(23,24)16(18,19)20)15-12(10)2-3-13(15)22/h1,4,6-8,13,22H,2-3,5H2.
What are the key properties of 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 391.80 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-pyridinyl)methyl]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 147147845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).