4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline

C12H18F2N2S — CID 61360208

IUPAC4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline
SMILESCCN(CC)CCSc1c(F)cc(N)cc1F
InChIInChI=1S/C12H18F2N2S/c1-3-16(4-2)5-6-17-12-10(13)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3
InChIKeyIIFWQRZXLBUMTC-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.98
Rot. Bonds6

About 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline

4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline (PubChem CID 61360208) has the molecular formula C12H18F2N2S and a molecular weight of 260.35 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline
PubChem CID61360208
Molecular FormulaC12H18F2N2S
Molecular Weight260.35 g/mol
Exact Mass260.12
IUPAC Name4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline
SMILESCCN(CC)CCSc1c(F)cc(N)cc1F
InChIInChI=1S/C12H18F2N2S/c1-3-16(4-2)5-6-17-12-10(13)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3
InChIKeyIIFWQRZXLBUMTC-UHFFFAOYSA-N
XLogP2.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(2-propylsulfonylethylsulfanyl)aniline
CID 106728925
3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline
CID 81113080
4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline
CID 107260210
4-[2-(diethylamino)ethylsulfanyl]-5-fluoropyrimidin-2-amine
CID 80890818
2-(4-amino-2,6-difluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 61357517
4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 65444980
1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine
CID 28972669
6-[2-(diethylamino)ethylsulfanyl]pyridin-3-amine
CID 43301503
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62627895
2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline
CID 66079996

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline?
The IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline (CID 61360208) is 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline is CCN(CC)CCSc1c(F)cc(N)cc1F.
What is the InChIKey of 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline?
The InChIKey is IIFWQRZXLBUMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2S/c1-3-16(4-2)5-6-17-12-10(13)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline?
4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline has a molecular weight of 260.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline is sourced from PubChem (CID 61360208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).