2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol

C11H10F7NS — CID 152616841

IUPAC2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(S)c1N
InChIInChI=1S/C11H10F7NS/c1-2-5-3-6(4-7(20)8(5)19)9(12,10(13,14)15)11(16,17)18/h3-4,20H,2,19H2,1H3
InChIKeyZARNMBWKUTTYDO-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.41
Rot. Bonds2

About 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol

2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol (PubChem CID 152616841) has the molecular formula C11H10F7NS and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol.

Molecular Properties

Compound Name2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol
PubChem CID152616841
Molecular FormulaC11H10F7NS
Molecular Weight321.26 g/mol
Exact Mass321.04
IUPAC Name2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(S)c1N
InChIInChI=1S/C11H10F7NS/c1-2-5-3-6(4-7(20)8(5)19)9(12,10(13,14)15)11(16,17)18/h3-4,20H,2,19H2,1H3
InChIKeyZARNMBWKUTTYDO-UHFFFAOYSA-N
XLogP4.41
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-bromo-3-ethylbenzenethiol
CID 81291404
2,4-diamino-3,5-diethylbenzenethiol
CID 150249754
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide
CID 123283645
2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline
CID 177446076
3,5-diethyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 150498422
4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline
CID 88531183
2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
CID 96536452
2-amino-3,4,5-triethylbenzenethiol
CID 134347256
2,6-diethylbenzene-1,4-diamine
CID 10154207
1-tert-butyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 139378807
1-[4-(1-aminoethyl)phenyl]-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone
CID 160723914
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene
CID 90744453

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol?
The IUPAC name of 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol (CID 152616841) is 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol.
What is the SMILES notation for 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol?
The canonical SMILES for 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(S)c1N.
What is the InChIKey of 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol?
The InChIKey is ZARNMBWKUTTYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F7NS/c1-2-5-3-6(4-7(20)8(5)19)9(12,10(13,14)15)11(16,17)18/h3-4,20H,2,19H2,1H3.
What are the key properties of 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol?
2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol has a molecular weight of 321.26 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-ethyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzenethiol is sourced from PubChem (CID 152616841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).