N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine

C12H10BrClF2N4O — CID 107614894

IUPACN-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
SMILESCCCOc1nc(Cl)nc(Nc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C12H10BrClF2N4O/c1-2-3-21-12-19-10(14)18-11(20-12)17-9-5-7(15)6(13)4-8(9)16/h4-5H,2-3H2,1H3,(H,17,18,19,20)
InChIKeyPBCOBLQFAWCFJZ-UHFFFAOYSA-N
MW379.59 g/mol
LogP4.10
Rot. Bonds5

About N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine

N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine (PubChem CID 107614894) has the molecular formula C12H10BrClF2N4O and a molecular weight of 379.59 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
PubChem CID107614894
Molecular FormulaC12H10BrClF2N4O
Molecular Weight379.59 g/mol
Exact Mass377.97
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
SMILESCCCOc1nc(Cl)nc(Nc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C12H10BrClF2N4O/c1-2-3-21-12-19-10(14)18-11(20-12)17-9-5-7(15)6(13)4-8(9)16/h4-5H,2-3H2,1H3,(H,17,18,19,20)
InChIKeyPBCOBLQFAWCFJZ-UHFFFAOYSA-N
XLogP4.10
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-fluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
CID 63548891
N-(3-bromo-4-fluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
CID 104780303
N-(4-bromo-2-chlorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
CID 63549239
4-chloro-N-(3,5-difluorophenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62869859
N-(2-bromo-3-chlorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
CID 103481042
N-(5-bromo-2,4-difluorophenyl)-4,6-dichloro-1,3,5-triazin-2-amine
CID 102854532
4-chloro-N-(4-methoxy-2-methylphenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62871544
4-chloro-N-(4-fluoro-3-methoxyphenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 114840485
N-(2-bromo-5-chlorophenyl)-4-chloro-6-ethoxy-1,3,5-triazin-2-amine
CID 81275542
N-(4-bromo-2-fluorophenyl)-4-hydrazinyl-6-propoxy-1,3,5-triazin-2-amine
CID 80913147
N-(2-bromo-4-fluorophenyl)-4-hydrazinyl-6-propoxy-1,3,5-triazin-2-amine
CID 80912510
4-N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 102854503

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine (CID 107614894) is N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine is CCCOc1nc(Cl)nc(Nc2cc(F)c(Br)cc2F)n1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine?
The InChIKey is PBCOBLQFAWCFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF2N4O/c1-2-3-21-12-19-10(14)18-11(20-12)17-9-5-7(15)6(13)4-8(9)16/h4-5H,2-3H2,1H3,(H,17,18,19,20).
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine?
N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine has a molecular weight of 379.59 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 107614894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).