5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline

C13H18ClFN2S — CID 114236703

IUPAC5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
SMILESCSC1CCCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C13H18ClFN2S/c1-18-9-3-2-5-17(6-4-9)13-8-11(15)10(14)7-12(13)16/h7-9H,2-6,16H2,1H3
InChIKeyANIKMZFCGXPPBW-UHFFFAOYSA-N
MW288.82 g/mol
LogP3.78
Rot. Bonds2

About 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline

5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline (PubChem CID 114236703) has the molecular formula C13H18ClFN2S and a molecular weight of 288.82 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
PubChem CID114236703
Molecular FormulaC13H18ClFN2S
Molecular Weight288.82 g/mol
Exact Mass288.09
IUPAC Name5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
SMILESCSC1CCCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C13H18ClFN2S/c1-18-9-3-2-5-17(6-4-9)13-8-11(15)10(14)7-12(13)16/h7-9H,2-6,16H2,1H3
InChIKeyANIKMZFCGXPPBW-UHFFFAOYSA-N
XLogP3.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline (CID 114236703) is 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline is CSC1CCCN(c2cc(F)c(Cl)cc2N)CC1.
What is the InChIKey of 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline?
The InChIKey is ANIKMZFCGXPPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2S/c1-18-9-3-2-5-17(6-4-9)13-8-11(15)10(14)7-12(13)16/h7-9H,2-6,16H2,1H3.
What are the key properties of 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline?
5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline has a molecular weight of 288.82 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline is sourced from PubChem (CID 114236703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).