N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine

C20H17Cl2FN4O — CID 118399875

IUPACN-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine
SMILESCOc1nc(-c2ccc(F)c(C3CC3)c2)nc(-c2cc(CNCl)ccc2Cl)n1
InChIInChI=1S/C20H17Cl2FN4O/c1-28-20-26-18(13-5-7-17(23)14(9-13)12-3-4-12)25-19(27-20)15-8-11(10-24-22)2-6-16(15)21/h2,5-9,12,24H,3-4,10H2,1H3
InChIKeyRPFRACAKOQXIOM-UHFFFAOYSA-N
MW419.29 g/mol
LogP5.13
Rot. Bonds6

About N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine

N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine (PubChem CID 118399875) has the molecular formula C20H17Cl2FN4O and a molecular weight of 419.29 g/mol. Its IUPAC name is N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine.

Molecular Properties

Compound NameN-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine
PubChem CID118399875
Molecular FormulaC20H17Cl2FN4O
Molecular Weight419.29 g/mol
Exact Mass418.08
IUPAC NameN-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine
SMILESCOc1nc(-c2ccc(F)c(C3CC3)c2)nc(-c2cc(CNCl)ccc2Cl)n1
InChIInChI=1S/C20H17Cl2FN4O/c1-28-20-26-18(13-5-7-17(23)14(9-13)12-3-4-12)25-19(27-20)15-8-11(10-24-22)2-6-16(15)21/h2,5-9,12,24H,3-4,10H2,1H3
InChIKeyRPFRACAKOQXIOM-UHFFFAOYSA-N
XLogP5.13
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine?
The IUPAC name of N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine (CID 118399875) is N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine.
What is the SMILES notation for N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine?
The canonical SMILES for N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine is COc1nc(-c2ccc(F)c(C3CC3)c2)nc(-c2cc(CNCl)ccc2Cl)n1.
What is the InChIKey of N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine?
The InChIKey is RPFRACAKOQXIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O/c1-28-20-26-18(13-5-7-17(23)14(9-13)12-3-4-12)25-19(27-20)15-8-11(10-24-22)2-6-16(15)21/h2,5-9,12,24H,3-4,10H2,1H3.
What are the key properties of N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine?
N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine has a molecular weight of 419.29 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine is sourced from PubChem (CID 118399875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).