N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine

C13H13ClF3NS — CID 79038812

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C13H13ClF3NS/c14-12-9-4-1-2-5-10(9)19-11(12)8-18-7-3-6-13(15,16)17/h1-2,4-5,18H,3,6-8H2
InChIKeyNYGFMDBBMBWANX-UHFFFAOYSA-N
MW307.77 g/mol
LogP4.99
Rot. Bonds5

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 79038812) has the molecular formula C13H13ClF3NS and a molecular weight of 307.77 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID79038812
Molecular FormulaC13H13ClF3NS
Molecular Weight307.77 g/mol
Exact Mass307.04
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C13H13ClF3NS/c14-12-9-4-1-2-5-10(9)19-11(12)8-18-7-3-6-13(15,16)17/h1-2,4-5,18H,3,6-8H2
InChIKeyNYGFMDBBMBWANX-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600164
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415368
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 61282966
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080843
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(furan-2-yl)methanamine
CID 60662713
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62845017
1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 113237031

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 79038812) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is NYGFMDBBMBWANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NS/c14-12-9-4-1-2-5-10(9)19-11(12)8-18-7-3-6-13(15,16)17/h1-2,4-5,18H,3,6-8H2.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 307.77 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79038812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).