5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine

C12H17ClFN3S — CID 103553327

IUPAC5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine
SMILESCC1(CNc2c(N)cc(N)c(Cl)c2F)CCCS1
InChIInChI=1S/C12H17ClFN3S/c1-12(3-2-4-18-12)6-17-11-8(16)5-7(15)9(13)10(11)14/h5,17H,2-4,6,15-16H2,1H3
InChIKeyYKFZOXKFBCWFAJ-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.34
Rot. Bonds3

About 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine (PubChem CID 103553327) has the molecular formula C12H17ClFN3S and a molecular weight of 289.81 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine
PubChem CID103553327
Molecular FormulaC12H17ClFN3S
Molecular Weight289.81 g/mol
Exact Mass289.08
IUPAC Name5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine
SMILESCC1(CNc2c(N)cc(N)c(Cl)c2F)CCCS1
InChIInChI=1S/C12H17ClFN3S/c1-12(3-2-4-18-12)6-17-11-8(16)5-7(15)9(13)10(11)14/h5,17H,2-4,6,15-16H2,1H3
InChIKeyYKFZOXKFBCWFAJ-UHFFFAOYSA-N
XLogP3.34
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine
CID 80736747
[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol
CID 103553357
1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
CID 103553214
5-fluoro-N-[(2-methylthiolan-2-yl)methyl]pyrimidin-2-amine
CID 115750262
5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine
CID 80736906
4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide
CID 80737585
5-chloro-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552522
5-chloro-6-fluoro-1-N-(3-methylcyclobutyl)benzene-1,2,4-triamine
CID 103553462
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
[1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol
CID 103553038
2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106491943
5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726436

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine (CID 103553327) is 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine is CC1(CNc2c(N)cc(N)c(Cl)c2F)CCCS1.
What is the InChIKey of 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine?
The InChIKey is YKFZOXKFBCWFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3S/c1-12(3-2-4-18-12)6-17-11-8(16)5-7(15)9(13)10(11)14/h5,17H,2-4,6,15-16H2,1H3.
What are the key properties of 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine has a molecular weight of 289.81 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine is sourced from PubChem (CID 103553327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).