[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine

C10H15F3N4S — CID 123605269

IUPAC[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine
SMILESNCC1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C10H15F3N4S/c11-10(12,13)8-15-16-9(18-8)17-4-1-2-7(6-14)3-5-17/h7H,1-6,14H2
InChIKeyXELPOBFJXHDLAW-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.12
Rot. Bonds2

About [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine

[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine (PubChem CID 123605269) has the molecular formula C10H15F3N4S and a molecular weight of 280.32 g/mol. Its IUPAC name is [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine
PubChem CID123605269
Molecular FormulaC10H15F3N4S
Molecular Weight280.32 g/mol
Exact Mass280.10
IUPAC Name[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine
SMILESNCC1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C10H15F3N4S/c11-10(12,13)8-15-16-9(18-8)17-4-1-2-7(6-14)3-5-17/h7H,1-6,14H2
InChIKeyXELPOBFJXHDLAW-UHFFFAOYSA-N
XLogP2.12
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Methyl-1-{1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}methanamine
CID 45594300
[4-Ethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-yl]methanamine
CID 103353530
2-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
CID 106155502
N-methyl-N-(piperidin-3-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106642786
N-(azepan-4-yl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 107173924
[1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanamine
CID 113586943
N-methyl-1-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]methanamine
CID 113587005
1-[1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]ethanamine
CID 113587010
1-[1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]ethanamine
CID 113587014
2-[1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]ethanamine
CID 113587015
N-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113587024
1-N,4-dimethyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine
CID 113587031

Frequently Asked Questions

What is the IUPAC name of [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine?
The IUPAC name of [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine (CID 123605269) is [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine.
What is the SMILES notation for [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine?
The canonical SMILES for [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine is NCC1CCCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine?
The InChIKey is XELPOBFJXHDLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4S/c11-10(12,13)8-15-16-9(18-8)17-4-1-2-7(6-14)3-5-17/h7H,1-6,14H2.
What are the key properties of [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine?
[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine has a molecular weight of 280.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azepan-4-yl]methanamine is sourced from PubChem (CID 123605269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).