N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine

C13H17BrF3NS — CID 107167232

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(NC1CCC(C(F)(F)F)CC1)c1cc(Br)cs1
InChIInChI=1S/C13H17BrF3NS/c1-8(12-6-10(14)7-19-12)18-11-4-2-9(3-5-11)13(15,16)17/h6-9,11,18H,2-5H2,1H3
InChIKeyNXCDHHCFKWUVLR-UHFFFAOYSA-N
MW356.25 g/mol
LogP5.28
Rot. Bonds3

About N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine

N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 107167232) has the molecular formula C13H17BrF3NS and a molecular weight of 356.25 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID107167232
Molecular FormulaC13H17BrF3NS
Molecular Weight356.25 g/mol
Exact Mass355.02
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(NC1CCC(C(F)(F)F)CC1)c1cc(Br)cs1
InChIInChI=1S/C13H17BrF3NS/c1-8(12-6-10(14)7-19-12)18-11-4-2-9(3-5-11)13(15,16)17/h6-9,11,18H,2-5H2,1H3
InChIKeyNXCDHHCFKWUVLR-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.25
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]cyclopropanamine
CID 107167098
N-[1-(4-bromothiophen-2-yl)ethyl]thian-4-amine
CID 107167565
N-[1-(5-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 54898262
N-[1-(4-bromothiophen-2-yl)ethyl]oxan-4-amine
CID 107167286
N-[1-(4-bromophenyl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43730386
N-[1-(4-bromothiophen-2-yl)ethyl]-1-ethylpiperidin-4-amine
CID 107167172
N-[1-(3-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43788030
1-(4-bromothiophen-2-yl)-2-(cyclopropylamino)propan-1-ol
CID 82307094
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43730358
N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine
CID 107167577
N-[(1S)-1-phenylethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 81350691

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine (CID 107167232) is N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine is CC(NC1CCC(C(F)(F)F)CC1)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is NXCDHHCFKWUVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NS/c1-8(12-6-10(14)7-19-12)18-11-4-2-9(3-5-11)13(15,16)17/h6-9,11,18H,2-5H2,1H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 356.25 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 107167232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).