(4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

C13H21F3N2O — CID 63722045

IUPAC(4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESCC1CCCN(C(=O)C2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C13H21F3N2O/c1-10-3-2-7-18(8-4-10)11(19)12(13(14,15)16)5-6-17-9-12/h10,17H,2-9H2,1H3
InChIKeyHFYHIJHNFXCOAF-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.18
Rot. Bonds1

About (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

(4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (PubChem CID 63722045) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
PubChem CID63722045
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name(4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESCC1CCCN(C(=O)C2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C13H21F3N2O/c1-10-3-2-7-18(8-4-10)11(19)12(13(14,15)16)5-6-17-9-12/h10,17H,2-9H2,1H3
InChIKeyHFYHIJHNFXCOAF-UHFFFAOYSA-N
XLogP2.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (CID 63722045) is (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is CC1CCCN(C(=O)C2(C(F)(F)F)CCNC2)CC1.
What is the InChIKey of (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The InChIKey is HFYHIJHNFXCOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-10-3-2-7-18(8-4-10)11(19)12(13(14,15)16)5-6-17-9-12/h10,17H,2-9H2,1H3.
What are the key properties of (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
(4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone has a molecular weight of 278.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 63722045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).