6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine

C10H7ClF3N5 — CID 46397715

IUPAC6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CCl)nc(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C10H7ClF3N5/c11-3-7-17-9(15)19-10(18-7)16-4-1-5(12)8(14)6(13)2-4/h1-2H,3H2,(H3,15,16,17,18,19)
InChIKeyIBHPNUVDHWVKJI-UHFFFAOYSA-N
MW289.65 g/mol
LogP2.35
Rot. Bonds3

About 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine

6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 46397715) has the molecular formula C10H7ClF3N5 and a molecular weight of 289.65 g/mol. Its IUPAC name is 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID46397715
Molecular FormulaC10H7ClF3N5
Molecular Weight289.65 g/mol
Exact Mass289.03
IUPAC Name6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CCl)nc(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C10H7ClF3N5/c11-3-7-17-9(15)19-10(18-7)16-4-1-5(12)8(14)6(13)2-4/h1-2H,3H2,(H3,15,16,17,18,19)
InChIKeyIBHPNUVDHWVKJI-UHFFFAOYSA-N
XLogP2.35
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.65
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 931904
methyl 4-amino-6-(3,4,5-trifluoroanilino)-1,3,5-triazine-2-carboxylate
CID 146317107
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995
6-chloro-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80762147
5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80824688
(4-amino-6-anilino-1,3,5-triazin-2-yl)methanol
CID 117058513
2-N-(3,4-difluorophenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80762744
4-N-(3,4-difluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80763289
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106957569
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62808962
2-propyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 80954909
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine (CID 46397715) is 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CCl)nc(Nc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is IBHPNUVDHWVKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N5/c11-3-7-17-9(15)19-10(18-7)16-4-1-5(12)8(14)6(13)2-4/h1-2H,3H2,(H3,15,16,17,18,19).
What are the key properties of 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine?
6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 289.65 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-N-(3,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46397715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).