N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine

C16H18F3NS — CID 103302882

IUPACN-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)c(F)cc1F)c1sccc1CC
InChIInChI=1S/C16H18F3NS/c1-3-6-20-15(16-10(4-2)5-7-21-16)11-8-13(18)14(19)9-12(11)17/h5,7-9,15,20H,3-4,6H2,1-2H3
InChIKeySMTTVZBOXKVKFO-UHFFFAOYSA-N
MW313.39 g/mol
LogP4.82
Rot. Bonds6

About N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine

N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine (PubChem CID 103302882) has the molecular formula C16H18F3NS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
PubChem CID103302882
Molecular FormulaC16H18F3NS
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC NameN-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)c(F)cc1F)c1sccc1CC
InChIInChI=1S/C16H18F3NS/c1-3-6-20-15(16-10(4-2)5-7-21-16)11-8-13(18)14(19)9-12(11)17/h5,7-9,15,20H,3-4,6H2,1-2H3
InChIKeySMTTVZBOXKVKFO-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluorophenyl)-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 115851656
(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanamine
CID 103301726
N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 79973511
N-[1-benzothiophen-3-yl-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 79973512
N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79971418
N-[(2-ethoxyphenyl)-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 115853680
N-[(3-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 79985142
N-[1-benzofuran-2-yl-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 105044087
N-[(4-chlorophenyl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302959
N-[(5-methylfuran-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302974
N-[(2,5-dichlorophenyl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 79985462
N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 79985221

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine (CID 103302882) is N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(F)c(F)cc1F)c1sccc1CC.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The InChIKey is SMTTVZBOXKVKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NS/c1-3-6-20-15(16-10(4-2)5-7-21-16)11-8-13(18)14(19)9-12(11)17/h5,7-9,15,20H,3-4,6H2,1-2H3.
What are the key properties of N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine?
N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine has a molecular weight of 313.39 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 103302882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).