N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine

C12H16F3NS — CID 113326887

IUPACN-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNC(c1cccs1)C1CC1
InChIInChI=1S/C12H16F3NS/c13-12(14,15)6-2-7-16-11(9-4-5-9)10-3-1-8-17-10/h1,3,8-9,11,16H,2,4-7H2
InChIKeyJSIZOHOIRSJAOE-UHFFFAOYSA-N
MW263.33 g/mol
LogP4.13
Rot. Bonds6

About N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 113326887) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID113326887
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC NameN-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNC(c1cccs1)C1CC1
InChIInChI=1S/C12H16F3NS/c13-12(14,15)6-2-7-16-11(9-4-5-9)10-3-1-8-17-10/h1,3,8-9,11,16H,2,4-7H2
InChIKeyJSIZOHOIRSJAOE-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 54.13
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-[cyclopropyl(thiophen-2-yl)methyl]propan-1-amine
CID 43495964
N-[cyclopropyl(thiophen-2-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 54982977
N-[(4-tert-butylcyclohexyl)-thiophen-2-ylmethyl]propan-1-amine
CID 63501793
tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate
CID 103910636
5,5,5-trifluoro-N-(1-thiophen-2-ylethyl)pentan-1-amine
CID 115516778
N-[cyclohexyl(phenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 115516535
3-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]pentan-3-ol
CID 65108397
N-[(4-ethylcyclohexyl)-thiophen-2-ylmethyl]propan-1-amine
CID 64776035
3-[[cyclopropyl(thiophen-2-yl)methyl]amino]-2-methylpropane-1,2-diol
CID 66169808
N-[cyclopropyl(thiophen-2-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158643
2-butoxy-N-[cyclopentyl(thiophen-2-yl)methyl]ethanamine
CID 61170868
4-[[cyclopropyl(thiophen-2-yl)methyl]amino]-1-methoxybutan-2-ol
CID 103911516

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 113326887) is N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNC(c1cccs1)C1CC1.
What is the InChIKey of N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is JSIZOHOIRSJAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c13-12(14,15)6-2-7-16-11(9-4-5-9)10-3-1-8-17-10/h1,3,8-9,11,16H,2,4-7H2.
What are the key properties of N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 263.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 113326887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).