1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine

C14H18BrF3N2S — CID 114489612

IUPAC1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine
SMILESCCC(N)C(c1cc(Br)cs1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H18BrF3N2S/c1-2-11(19)13(12-7-10(15)8-21-12)20-5-3-9(4-6-20)14(16,17)18/h3,7-8,11,13H,2,4-6,19H2,1H3
InChIKeyMLARYPCLKWVIQV-UHFFFAOYSA-N
MW383.28 g/mol
LogP4.48
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine

1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine (PubChem CID 114489612) has the molecular formula C14H18BrF3N2S and a molecular weight of 383.28 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine
PubChem CID114489612
Molecular FormulaC14H18BrF3N2S
Molecular Weight383.28 g/mol
Exact Mass382.03
IUPAC Name1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine
SMILESCCC(N)C(c1cc(Br)cs1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H18BrF3N2S/c1-2-11(19)13(12-7-10(15)8-21-12)20-5-3-9(4-6-20)14(16,17)18/h3,7-8,11,13H,2,4-6,19H2,1H3
InChIKeyMLARYPCLKWVIQV-UHFFFAOYSA-N
XLogP4.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Difluoropiperidin-1-yl)-2-(5-methylthiophen-2-yl)ethanamine
CID 58227986
1-[(4-Bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
CID 70803730
N'-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl]-N'-cyclopropylethane-1,2-diamine
CID 169245522
N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine
CID 169245623
N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine
CID 169245657
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43079980
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43080468
N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43085340
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43085369
1-(4-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43123664
2-(5-Methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 43173287
2-(5-Bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 43173294

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine (CID 114489612) is 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine is CCC(N)C(c1cc(Br)cs1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine?
The InChIKey is MLARYPCLKWVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2S/c1-2-11(19)13(12-7-10(15)8-21-12)20-5-3-9(4-6-20)14(16,17)18/h3,7-8,11,13H,2,4-6,19H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine?
1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine has a molecular weight of 383.28 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine is sourced from PubChem (CID 114489612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).