(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone

C15H18F3NO — CID 84581680

IUPAC(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO/c1-11-3-2-9-19(10-8-11)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3
InChIKeyMGVRJKIPJNZBDU-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.97
Rot. Bonds1

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

(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 84581680) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID84581680
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO/c1-11-3-2-9-19(10-8-11)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3
InChIKeyMGVRJKIPJNZBDU-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
1-(3-methylpiperidin-1-yl)-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 78857533
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
N-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 17440941
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830
N'-hydroxy-4-(4-methylazepane-1-carbonyl)benzenecarboximidamide
CID 77002526
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
(4-methylazepan-1-yl)-[4-(propylamino)phenyl]methanone
CID 63626184
[3-(methylamino)piperidin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone;hydrochloride
CID 119491917
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919

Frequently Asked Questions

What is the IUPAC name of (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 84581680) is (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone is CC1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MGVRJKIPJNZBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-11-3-2-9-19(10-8-11)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 285.31 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 84581680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).