N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine

C13H19F3N2S — CID 120845456

IUPACN-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine
SMILESCN(Cc1ccc(C(F)(F)F)s1)C1CCCNCC1
InChIInChI=1S/C13H19F3N2S/c1-18(10-3-2-7-17-8-6-10)9-11-4-5-12(19-11)13(14,15)16/h4-5,10,17H,2-3,6-9H2,1H3
InChIKeyBRCIJOHEQLGMFO-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.34
Rot. Bonds3

About N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine

N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine (PubChem CID 120845456) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine
PubChem CID120845456
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC NameN-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine
SMILESCN(Cc1ccc(C(F)(F)F)s1)C1CCCNCC1
InChIInChI=1S/C13H19F3N2S/c1-18(10-3-2-7-17-8-6-10)9-11-4-5-12(19-11)13(14,15)16/h4-5,10,17H,2-3,6-9H2,1H3
InChIKeyBRCIJOHEQLGMFO-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexyl-(5-methyl-thiophen-2-ylmethyl)-amine
CID 17295952
(5-((Dimethylamino)methyl)thiophen-2-yl)methanamine
CID 20098884
(2-Methylpropyl)[(5-methylthiophen-2-yl)methyl]amine
CID 4716983
2-(Azepan-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 16461932
[(5-Methylthiophen-2-yl)methyl](propan-2-yl)amine
CID 16495108
(Propan-2-yl)(thiophen-2-ylmethyl)amine
CID 17052885
1-(Thiophen-2-ylmethyl)piperidin-4-amine
CID 17221638
2-Thiophen-2-yl-1,4,7,10-tetrazacyclododecane
CID 44453742
4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 75437659
N-[(5-methylthiophen-2-yl)methyl]cyclohexanamine
CID 4722528
1-ethyl-N-(thien-2-ylmethyl)piperidin-4-amine
CID 25219570
1-(2-Thienylmethyl)-1,4-diazepane dihydrochloride
CID 47000649

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine?
The IUPAC name of N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine (CID 120845456) is N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine.
What is the SMILES notation for N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine?
The canonical SMILES for N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine is CN(Cc1ccc(C(F)(F)F)s1)C1CCCNCC1.
What is the InChIKey of N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine?
The InChIKey is BRCIJOHEQLGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c1-18(10-3-2-7-17-8-6-10)9-11-4-5-12(19-11)13(14,15)16/h4-5,10,17H,2-3,6-9H2,1H3.
What are the key properties of N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine?
N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine has a molecular weight of 292.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine is sourced from PubChem (CID 120845456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).