2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine

C14H21F3N4 — CID 148828450

IUPAC2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
SMILESCNCC(c1cnc(C(F)(F)F)nc1)N1CCCCCC1
InChIInChI=1S/C14H21F3N4/c1-18-10-12(21-6-4-2-3-5-7-21)11-8-19-13(20-9-11)14(15,16)17/h8-9,12,18H,2-7,10H2,1H3
InChIKeyOTEVQAOOORZXTK-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.63
Rot. Bonds4

About 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine

2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine (PubChem CID 148828450) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
PubChem CID148828450
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
SMILESCNCC(c1cnc(C(F)(F)F)nc1)N1CCCCCC1
InChIInChI=1S/C14H21F3N4/c1-18-10-12(21-6-4-2-3-5-7-21)11-8-19-13(20-9-11)14(15,16)17/h8-9,12,18H,2-7,10H2,1H3
InChIKeyOTEVQAOOORZXTK-UHFFFAOYSA-N
XLogP2.63
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylethanamine
CID 22692501
2-(5-bromo-1-methylimidazol-4-yl)-N-methyl-2-piperidin-1-ylethanamine
CID 84744118
N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide
CID 58227869
1-[2-amino-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-3-one
CID 58228376
2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide
CID 163609289
N-methyl-2-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)ethanamine
CID 22692545
6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228374
N-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 97208706
2-piperidin-1-yl-2-(2-propan-2-yloxypyrimidin-5-yl)ethanamine
CID 102548964
5-bromo-N-(2-piperidin-1-ylpropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796017
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide
CID 88954231
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
CID 92612212

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine (CID 148828450) is 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine is CNCC(c1cnc(C(F)(F)F)nc1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The InChIKey is OTEVQAOOORZXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4/c1-18-10-12(21-6-4-2-3-5-7-21)11-8-19-13(20-9-11)14(15,16)17/h8-9,12,18H,2-7,10H2,1H3.
What are the key properties of 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine has a molecular weight of 302.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 148828450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).