2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate

C14H19F3N2O2 — CID 65168429

IUPAC2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
SMILESCn1cccc1C1CCCCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-18-8-5-7-11(18)12-6-3-2-4-9-19(12)13(20)21-10-14(15,16)17/h5,7-8,12H,2-4,6,9-10H2,1H3
InChIKeyWLKZNTKKCBEJQE-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.64
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate

2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate (PubChem CID 65168429) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
PubChem CID65168429
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
SMILESCn1cccc1C1CCCCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-18-8-5-7-11(18)12-6-3-2-4-9-19(12)13(20)21-10-14(15,16)17/h5,7-8,12H,2-4,6,9-10H2,1H3
InChIKeyWLKZNTKKCBEJQE-UHFFFAOYSA-N
XLogP3.64
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
2,2,2-trifluoroethyl 2-phenylpyrrolidine-1-carboxylate
CID 61067662
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 97219859
(2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one
CID 61162936
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
CID 24685063
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
CID 51111076

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate (CID 65168429) is 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate is Cn1cccc1C1CCCCCN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate?
The InChIKey is WLKZNTKKCBEJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-18-8-5-7-11(18)12-6-3-2-4-9-19(12)13(20)21-10-14(15,16)17/h5,7-8,12H,2-4,6,9-10H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate?
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate is sourced from PubChem (CID 65168429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).