5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine

C13H11ClF3N3 — CID 103553011

IUPAC5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine
SMILESNc1cc(N)c(NCc2ccc(F)cc2F)c(F)c1Cl
InChIInChI=1S/C13H11ClF3N3/c14-11-9(18)4-10(19)13(12(11)17)20-5-6-1-2-7(15)3-8(6)16/h1-4,20H,5,18-19H2
InChIKeyYHJZBTVIVNAGTK-UHFFFAOYSA-N
MW301.70 g/mol
LogP3.53
Rot. Bonds3

About 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine

5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine (PubChem CID 103553011) has the molecular formula C13H11ClF3N3 and a molecular weight of 301.70 g/mol. Its IUPAC name is 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine
PubChem CID103553011
Molecular FormulaC13H11ClF3N3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC Name5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine
SMILESNc1cc(N)c(NCc2ccc(F)cc2F)c(F)c1Cl
InChIInChI=1S/C13H11ClF3N3/c14-11-9(18)4-10(19)13(12(11)17)20-5-6-1-2-7(15)3-8(6)16/h1-4,20H,5,18-19H2
InChIKeyYHJZBTVIVNAGTK-UHFFFAOYSA-N
XLogP3.53
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol
CID 107231596
3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107572844
2-chloro-1-N-[(2,4-difluorophenyl)methyl]benzene-1,4-diamine
CID 62222059
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
2-bromo-N-[(2,4-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43168292
2,4,6-tribromo-N-[(2,4-difluorophenyl)methyl]aniline
CID 28991921
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine
CID 62227743
5-chloro-6-fluoro-1-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2,4-triamine
CID 106393058
5,7-dichloro-N-[(2,4-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740909
2-N-[(2,5-difluorophenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 112740496
1-(2,4-difluorophenyl)-N-fluoromethanamine
CID 142839769

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine (CID 103553011) is 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine is Nc1cc(N)c(NCc2ccc(F)cc2F)c(F)c1Cl.
What is the InChIKey of 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine?
The InChIKey is YHJZBTVIVNAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3/c14-11-9(18)4-10(19)13(12(11)17)20-5-6-1-2-7(15)3-8(6)16/h1-4,20H,5,18-19H2.
What are the key properties of 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine?
5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine has a molecular weight of 301.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 103553011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).