N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

C12H14F3NS — CID 113261768

IUPACN-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(CC(F)(F)F)NC1CSc2ccccc21
InChIInChI=1S/C12H14F3NS/c1-8(6-12(13,14)15)16-10-7-17-11-5-3-2-4-9(10)11/h2-5,8,10,16H,6-7H2,1H3
InChIKeyVRFBBGCYIHYYIO-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.76
Rot. Bonds3

About N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 113261768) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID113261768
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(CC(F)(F)F)NC1CSc2ccccc21
InChIInChI=1S/C12H14F3NS/c1-8(6-12(13,14)15)16-10-7-17-11-5-3-2-4-9(10)11/h2-5,8,10,16H,6-7H2,1H3
InChIKeyVRFBBGCYIHYYIO-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine with MolForge

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Related Compounds

N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81333010
N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 115721998
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81300725
N-pentan-3-yl-2,3-dihydro-1-benzothiophen-3-amine
CID 81302250
N-(1-cyclobutylethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 115721294
N-(1-phenylpropyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81333231
N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 79690674
3-(2-methylphenyl)-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine
CID 103902696
N-(1-pyridin-2-ylethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81301992
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
1-(2,3-dihydro-1-benzothiophen-3-ylamino)-4,4-dimethylpentan-2-ol
CID 103784431
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81333466

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (CID 113261768) is N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is CC(CC(F)(F)F)NC1CSc2ccccc21.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is VRFBBGCYIHYYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-8(6-12(13,14)15)16-10-7-17-11-5-3-2-4-9(10)11/h2-5,8,10,16H,6-7H2,1H3.
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 261.31 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 113261768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).