N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine

C11H16F3NS — CID 115727638

IUPACN-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCCc1ccsc1CNC(C)CC(F)(F)F
InChIInChI=1S/C11H16F3NS/c1-3-9-4-5-16-10(9)7-15-8(2)6-11(12,13)14/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKOCUTOURGVEUIM-UHFFFAOYSA-N
MW251.32 g/mol
LogP3.74
Rot. Bonds5

About N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine

N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 115727638) has the molecular formula C11H16F3NS and a molecular weight of 251.32 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID115727638
Molecular FormulaC11H16F3NS
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC NameN-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCCc1ccsc1CNC(C)CC(F)(F)F
InChIInChI=1S/C11H16F3NS/c1-3-9-4-5-16-10(9)7-15-8(2)6-11(12,13)14/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKOCUTOURGVEUIM-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-N-[2-(3-methylthiophen-2-yl)ethyl]butan-2-amine
CID 115898814
N-[(3-ethylthiophen-2-yl)methyl]-1-(1,3-thiazol-5-yl)ethanamine
CID 115727630
1-(5-bromo-2-fluorophenyl)-N-[(3-ethylthiophen-2-yl)methyl]ethanamine
CID 82962799
N-[(3-ethylthiophen-2-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115727626
2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid
CID 114130599
4-amino-N-[(3-ethylthiophen-2-yl)methyl]-3-methylbutanamide
CID 81079297
propan-2-yl N-[(3-ethylthiophen-2-yl)methyl]carbamate
CID 116656798
4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 103901295
(2S)-1-(3-ethylthiophen-2-yl)propan-2-amine
CID 96850699
4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 103776427
2-bromo-N-[(3-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 114328918
methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate
CID 103868511

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine (CID 115727638) is N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine is CCc1ccsc1CNC(C)CC(F)(F)F.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is KOCUTOURGVEUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NS/c1-3-9-4-5-16-10(9)7-15-8(2)6-11(12,13)14/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(3-ethylthiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 251.32 g/mol, XLogP of 3.74, 5 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)methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 115727638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).