1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate

C14H19F3N2O2S — CID 162577003

IUPAC1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate
SMILESCCC(COc1cccc(C(F)(F)F)c1)O/C(N)=N/CCS
InChIInChI=1S/C14H19F3N2O2S/c1-2-11(21-13(18)19-6-7-22)9-20-12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11,22H,2,6-7,9H2,1H3,(H2,18,19)
InChIKeyMHVXFJAAHSIIMP-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.12
Rot. Bonds7

About 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate

1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate (PubChem CID 162577003) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate
PubChem CID162577003
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate
SMILESCCC(COc1cccc(C(F)(F)F)c1)O/C(N)=N/CCS
InChIInChI=1S/C14H19F3N2O2S/c1-2-11(21-13(18)19-6-7-22)9-20-12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11,22H,2,6-7,9H2,1H3,(H2,18,19)
InChIKeyMHVXFJAAHSIIMP-UHFFFAOYSA-N
XLogP3.12
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 11009853
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-[(2-methylphenyl)methyl]carbamate
CID 54269777
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate
CID 11003436
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate
CID 139821531
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241710
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
CID 58289073
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]ethanol
CID 117244595

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate?
The IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate (CID 162577003) is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate is CCC(COc1cccc(C(F)(F)F)c1)O/C(N)=N/CCS.
What is the InChIKey of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate?
The InChIKey is MHVXFJAAHSIIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-2-11(21-13(18)19-6-7-22)9-20-12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11,22H,2,6-7,9H2,1H3,(H2,18,19).
What are the key properties of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate?
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate has a molecular weight of 336.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate is sourced from PubChem (CID 162577003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).