4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine

C9H12F3NOS — CID 107781113

IUPAC4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine
SMILESCc1occc1SC(CCN)C(F)(F)F
InChIInChI=1S/C9H12F3NOS/c1-6-7(3-5-14-6)15-8(2-4-13)9(10,11)12/h3,5,8H,2,4,13H2,1H3
InChIKeyVKYHKDLHZBTXGD-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.96
Rot. Bonds4

About 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine

4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine (PubChem CID 107781113) has the molecular formula C9H12F3NOS and a molecular weight of 239.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine
PubChem CID107781113
Molecular FormulaC9H12F3NOS
Molecular Weight239.26 g/mol
Exact Mass239.06
IUPAC Name4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine
SMILESCc1occc1SC(CCN)C(F)(F)F
InChIInChI=1S/C9H12F3NOS/c1-6-7(3-5-14-6)15-8(2-4-13)9(10,11)12/h3,5,8H,2,4,13H2,1H3
InChIKeyVKYHKDLHZBTXGD-UHFFFAOYSA-N
XLogP2.96
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylfuran-3-yl)sulfanylpentan-1-amine
CID 107781103
4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine
CID 43753407
3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
CID 43753414
2-(2-methylfuran-3-yl)sulfanylpentanoic acid
CID 107779094
2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
CID 526624
2-(2-methylfuran-3-yl)sulfanylpentan-3-amine
CID 107784097
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
CID 63404842
3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine
CID 60891622
4,4,4-trifluoro-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
CID 43753406
[3-methyl-4-(2-methylfuran-3-yl)sulfanylphenyl]methanamine
CID 107783293
2-(5-bromothiophen-2-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine
CID 107779881
[4,6-dimethyl-2-(2-methylfuran-3-yl)sulfanyl-3-pyridinyl]methanamine
CID 107781025

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine (CID 107781113) is 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine is Cc1occc1SC(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine?
The InChIKey is VKYHKDLHZBTXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NOS/c1-6-7(3-5-14-6)15-8(2-4-13)9(10,11)12/h3,5,8H,2,4,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine?
4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine has a molecular weight of 239.26 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 107781113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).