2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid

C17H21Cl2F3N2O2 — CID 142078741

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(CCCC(F)(F)F)CN(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H21Cl2F3N2O2/c18-14-3-2-13(15(19)7-14)10-24-9-12(6-16(25)26)8-23(11-24)5-1-4-17(20,21)22/h2-3,7,12H,1,4-6,8-11H2,(H,25,26)
InChIKeyWBVBTWVZLGSZJY-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.50
Rot. Bonds7

About 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid

2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid (PubChem CID 142078741) has the molecular formula C17H21Cl2F3N2O2 and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid
PubChem CID142078741
Molecular FormulaC17H21Cl2F3N2O2
Molecular Weight413.27 g/mol
Exact Mass412.09
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(CCCC(F)(F)F)CN(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H21Cl2F3N2O2/c18-14-3-2-13(15(19)7-14)10-24-9-12(6-16(25)26)8-23(11-24)5-1-4-17(20,21)22/h2-3,7,12H,1,4-6,8-11H2,(H,25,26)
InChIKeyWBVBTWVZLGSZJY-UHFFFAOYSA-N
XLogP4.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid (CID 142078741) is 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CN(CCCC(F)(F)F)CN(Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid?
The InChIKey is WBVBTWVZLGSZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2F3N2O2/c18-14-3-2-13(15(19)7-14)10-24-9-12(6-16(25)26)8-23(11-24)5-1-4-17(20,21)22/h2-3,7,12H,1,4-6,8-11H2,(H,25,26).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid?
2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid has a molecular weight of 413.27 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 142078741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).