2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline

C13H18FNOS — CID 114269762

IUPAC2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline
SMILESCCOc1cc(F)ccc1NCC1(SC)CC1
InChIInChI=1S/C13H18FNOS/c1-3-16-12-8-10(14)4-5-11(12)15-9-13(17-2)6-7-13/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyZSAYAEKIPYHGAE-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.53
Rot. Bonds6

About 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline

2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline (PubChem CID 114269762) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline.

Molecular Properties

Compound Name2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline
PubChem CID114269762
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline
SMILESCCOc1cc(F)ccc1NCC1(SC)CC1
InChIInChI=1S/C13H18FNOS/c1-3-16-12-8-10(14)4-5-11(12)15-9-13(17-2)6-7-13/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyZSAYAEKIPYHGAE-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-4-fluoro-N-propylaniline
CID 43730181
2-ethoxy-4-fluoro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657227
N-[(2,6-difluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730035
2-ethoxy-4-fluoro-N-(2-methylpentyl)aniline
CID 43729973
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
CID 115380053
2-ethoxy-4-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 43730030
N-(2-ethoxy-4-fluorophenyl)-2,3-dihydro-1H-inden-2-amine
CID 43730188
N-[(3,5-difluorophenyl)methyl]-2-ethoxy-4-methylaniline
CID 106528416
N-[(2-aminophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 66418425
2-ethoxy-4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43729988
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethoxy-4-fluoroaniline
CID 43804400
3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile
CID 43730072

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline?
The IUPAC name of 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline (CID 114269762) is 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline.
What is the SMILES notation for 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline?
The canonical SMILES for 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline is CCOc1cc(F)ccc1NCC1(SC)CC1.
What is the InChIKey of 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline?
The InChIKey is ZSAYAEKIPYHGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-3-16-12-8-10(14)4-5-11(12)15-9-13(17-2)6-7-13/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline?
2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline has a molecular weight of 255.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline is sourced from PubChem (CID 114269762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).