2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol

C18H22Cl2F2N4O — CID 174242881

IUPAC2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1nc(Cl)nc(CC(C)c2ccc(Cl)c(F)c2F)n1
InChIInChI=1S/C18H22Cl2F2N4O/c1-9(2)6-11(8-27)23-18-25-14(24-17(20)26-18)7-10(3)12-4-5-13(19)16(22)15(12)21/h4-5,9-11,27H,6-8H2,1-3H3,(H,23,24,25,26)
InChIKeyVTXLNKTUJVQBEK-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.62
Rot. Bonds8

About 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol

2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol (PubChem CID 174242881) has the molecular formula C18H22Cl2F2N4O and a molecular weight of 419.30 g/mol. Its IUPAC name is 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
PubChem CID174242881
Molecular FormulaC18H22Cl2F2N4O
Molecular Weight419.30 g/mol
Exact Mass418.11
IUPAC Name2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1nc(Cl)nc(CC(C)c2ccc(Cl)c(F)c2F)n1
InChIInChI=1S/C18H22Cl2F2N4O/c1-9(2)6-11(8-27)23-18-25-14(24-17(20)26-18)7-10(3)12-4-5-13(19)16(22)15(12)21/h4-5,9-11,27H,6-8H2,1-3H3,(H,23,24,25,26)
InChIKeyVTXLNKTUJVQBEK-UHFFFAOYSA-N
XLogP4.62
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol (CID 174242881) is 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol is CC(C)CC(CO)Nc1nc(Cl)nc(CC(C)c2ccc(Cl)c(F)c2F)n1.
What is the InChIKey of 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol?
The InChIKey is VTXLNKTUJVQBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2F2N4O/c1-9(2)6-11(8-27)23-18-25-14(24-17(20)26-18)7-10(3)12-4-5-13(19)16(22)15(12)21/h4-5,9-11,27H,6-8H2,1-3H3,(H,23,24,25,26).
What are the key properties of 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol?
2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol has a molecular weight of 419.30 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-[2-(4-chloro-2,3-difluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 174242881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).