4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine

C12H12ClFN2S — CID 114271108

IUPAC4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2c(N)ccc(Cl)c2F)s1
InChIInChI=1S/C12H12ClFN2S/c1-7-2-3-8(17-7)6-16-12-10(15)5-4-9(13)11(12)14/h2-5,16H,6,15H2,1H3
InChIKeyUOEABKOMTLDXMG-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.04
Rot. Bonds3

About 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine

4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine (PubChem CID 114271108) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine
PubChem CID114271108
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC Name4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2c(N)ccc(Cl)c2F)s1
InChIInChI=1S/C12H12ClFN2S/c1-7-2-3-8(17-7)6-16-12-10(15)5-4-9(13)11(12)14/h2-5,16H,6,15H2,1H3
InChIKeyUOEABKOMTLDXMG-UHFFFAOYSA-N
XLogP4.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trichloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28992364
2-chloro-6-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 66253218
6-N-[(5-methylthiophen-2-yl)methyl]pyridine-2,3,6-triamine
CID 79825619
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 18778448
methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585
3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 115743708
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 103077441
4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine
CID 114271133
3-amino-4-chloro-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62055195
5-chloro-6-fluoro-1-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine
CID 103553180
2-amino-5-chloro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 55029578
6-chloro-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
CID 63023616

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine (CID 114271108) is 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine is Cc1ccc(CNc2c(N)ccc(Cl)c2F)s1.
What is the InChIKey of 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is UOEABKOMTLDXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c1-7-2-3-8(17-7)6-16-12-10(15)5-4-9(13)11(12)14/h2-5,16H,6,15H2,1H3.
What are the key properties of 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine?
4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 270.76 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114271108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).