3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide

C10H9F4NOS — CID 66277832

IUPAC3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
SMILESCC(Oc1ccc(C(N)=S)cc1F)C(F)(F)F
InChIInChI=1S/C10H9F4NOS/c1-5(10(12,13)14)16-8-3-2-6(9(15)17)4-7(8)11/h2-5H,1H3,(H2,15,17)
InChIKeyIXUQZKKJRGUDNS-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.79
Rot. Bonds3

About 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide

3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide (PubChem CID 66277832) has the molecular formula C10H9F4NOS and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
PubChem CID66277832
Molecular FormulaC10H9F4NOS
Molecular Weight267.25 g/mol
Exact Mass267.03
IUPAC Name3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
SMILESCC(Oc1ccc(C(N)=S)cc1F)C(F)(F)F
InChIInChI=1S/C10H9F4NOS/c1-5(10(12,13)14)16-8-3-2-6(9(15)17)4-7(8)11/h2-5H,1H3,(H2,15,17)
InChIKeyIXUQZKKJRGUDNS-UHFFFAOYSA-N
XLogP2.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 43658096
4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 107664887
3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658061
4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658038
4-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
4-amino-3-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 66276054
3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 102666621

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide (CID 66277832) is 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide is CC(Oc1ccc(C(N)=S)cc1F)C(F)(F)F.
What is the InChIKey of 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide?
The InChIKey is IXUQZKKJRGUDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NOS/c1-5(10(12,13)14)16-8-3-2-6(9(15)17)4-7(8)11/h2-5H,1H3,(H2,15,17).
What are the key properties of 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide?
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide has a molecular weight of 267.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide is sourced from PubChem (CID 66277832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).