1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C14H16F3NOS — CID 103147970

IUPAC1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1csc2ccccc12
InChIInChI=1S/C14H16F3NOS/c15-14(16,17)9-19-6-5-11(18)7-10-8-20-13-4-2-1-3-12(10)13/h1-4,8,11H,5-7,9,18H2
InChIKeyHLCTWBJFKVRGKB-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.74
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103147970) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103147970
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1csc2ccccc12
InChIInChI=1S/C14H16F3NOS/c15-14(16,17)9-19-6-5-11(18)7-10-8-20-13-4-2-1-3-12(10)13/h1-4,8,11H,5-7,9,18H2
InChIKeyHLCTWBJFKVRGKB-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
CID 103474741
1-(1-benzothiophen-3-yl)-3-propan-2-yloxypropan-2-amine
CID 105116551
[3-(1-benzothiophen-3-yl)-1,1,1-trifluoropropan-2-yl]hydrazine
CID 105215688
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
[1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-yl]hydrazine
CID 105291750
(1S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-amine
CID 171224591
1-(1-benzothiophen-3-yl)-3-(2,6-dichlorophenyl)propan-2-amine
CID 63737420
2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010
1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167921704
1-(1-benzothiophen-3-yl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135783
2-amino-3-(1-benzothiophen-3-yl)propanal
CID 23504453
1-(1-benzothiophen-3-yl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66097364

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103147970) is 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is NC(CCOCC(F)(F)F)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is HLCTWBJFKVRGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NOS/c15-14(16,17)9-19-6-5-11(18)7-10-8-20-13-4-2-1-3-12(10)13/h1-4,8,11H,5-7,9,18H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 303.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103147970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).