[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone

C15H17F4NO — CID 79883942

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone
SMILESCC1CCCCCN1C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C15H17F4NO/c1-10-6-3-2-4-9-20(10)14(21)11-7-5-8-12(13(11)16)15(17,18)19/h5,7-8,10H,2-4,6,9H2,1H3
InChIKeyUWKHOVDPPRVDEU-UHFFFAOYSA-N
MW303.30 g/mol
LogP4.25
Rot. Bonds1

About [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone

[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone (PubChem CID 79883942) has the molecular formula C15H17F4NO and a molecular weight of 303.30 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone
PubChem CID79883942
Molecular FormulaC15H17F4NO
Molecular Weight303.30 g/mol
Exact Mass303.12
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone
SMILESCC1CCCCCN1C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C15H17F4NO/c1-10-6-3-2-4-9-20(10)14(21)11-7-5-8-12(13(11)16)15(17,18)19/h5,7-8,10H,2-4,6,9H2,1H3
InChIKeyUWKHOVDPPRVDEU-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711890
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79883718
[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711855
[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 96559090
1-[2-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 79884124
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597192
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486354
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 86780064
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
(2-fluoro-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 107362731
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone (CID 79883942) is [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone is CC1CCCCCN1C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone?
The InChIKey is UWKHOVDPPRVDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO/c1-10-6-3-2-4-9-20(10)14(21)11-7-5-8-12(13(11)16)15(17,18)19/h5,7-8,10H,2-4,6,9H2,1H3.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone has a molecular weight of 303.30 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone is sourced from PubChem (CID 79883942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).