7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

C18H25F2N3O — CID 67230664

IUPAC7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(Cc1ccc(F)cc1F)CC(C(O)C(C)(C)C)n1cncn1
InChIInChI=1S/C18H25F2N3O/c1-12(7-13-5-6-14(19)9-15(13)20)8-16(17(24)18(2,3)4)23-11-21-10-22-23/h5-6,9-12,16-17,24H,7-8H2,1-4H3
InChIKeyIXRAAZZWCLKRPI-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.77
Rot. Bonds6

About 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (PubChem CID 67230664) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
PubChem CID67230664
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(Cc1ccc(F)cc1F)CC(C(O)C(C)(C)C)n1cncn1
InChIInChI=1S/C18H25F2N3O/c1-12(7-13-5-6-14(19)9-15(13)20)8-16(17(24)18(2,3)4)23-11-21-10-22-23/h5-6,9-12,16-17,24H,7-8H2,1-4H3
InChIKeyIXRAAZZWCLKRPI-UHFFFAOYSA-N
XLogP3.77
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The IUPAC name of 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (CID 67230664) is 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.
What is the SMILES notation for 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The canonical SMILES for 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is CC(Cc1ccc(F)cc1F)CC(C(O)C(C)(C)C)n1cncn1.
What is the InChIKey of 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The InChIKey is IXRAAZZWCLKRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-12(7-13-5-6-14(19)9-15(13)20)8-16(17(24)18(2,3)4)23-11-21-10-22-23/h5-6,9-12,16-17,24H,7-8H2,1-4H3.
What are the key properties of 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol has a molecular weight of 337.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is sourced from PubChem (CID 67230664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).