N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine

C13H20F3NS — CID 113327120

IUPACN-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine
SMILESCCc1ccc(C(C)NCCCCC(F)(F)F)s1
InChIInChI=1S/C13H20F3NS/c1-3-11-6-7-12(18-11)10(2)17-9-5-4-8-13(14,15)16/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyKKKDQDGCOVXQOP-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.69
Rot. Bonds7

About N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine

N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 113327120) has the molecular formula C13H20F3NS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine
PubChem CID113327120
Molecular FormulaC13H20F3NS
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC NameN-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine
SMILESCCc1ccc(C(C)NCCCCC(F)(F)F)s1
InChIInChI=1S/C13H20F3NS/c1-3-11-6-7-12(18-11)10(2)17-9-5-4-8-13(14,15)16/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyKKKDQDGCOVXQOP-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.69
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

N-[1-(5-ethylthiophen-2-yl)ethyl]-7-methyloctan-1-amine
CID 55198066
N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 81343374
5,5,5-trifluoro-N-(1-thiophen-2-ylethyl)pentan-1-amine
CID 115516778
5,5,5-trifluoro-N-[1-(1,3-thiazol-5-yl)ethyl]pentan-1-amine
CID 115895753
3-[1-(5-ethylthiophen-2-yl)ethylamino]propanamide
CID 61333187
N-[2-[1-(5-ethylthiophen-2-yl)ethylamino]ethyl]acetamide
CID 61333178
1-(5-ethylthiophen-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713770
(1R)-1-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 55277214
3-cyclohexyloxy-N-[1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 61333751
N-[1-(5-ethylthiophen-2-yl)ethyl]prop-2-en-1-amine
CID 61334719
tert-butyl N-ethyl-N-[3-[1-(5-ethylthiophen-2-yl)ethylamino]propyl]carbamate
CID 107242750
4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine
CID 81344002

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine (CID 113327120) is N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine is CCc1ccc(C(C)NCCCCC(F)(F)F)s1.
What is the InChIKey of N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is KKKDQDGCOVXQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NS/c1-3-11-6-7-12(18-11)10(2)17-9-5-4-8-13(14,15)16/h6-7,10,17H,3-5,8-9H2,1-2H3.
What are the key properties of N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine?
N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 279.37 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 113327120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).