2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid

C17H22F3NO3 — CID 120953620

IUPAC2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2cccc(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO3/c18-17(19,20)12-24-15-5-1-3-14(9-15)11-21-7-2-4-13(6-8-21)10-16(22)23/h1,3,5,9,13H,2,4,6-8,10-12H2,(H,22,23)
InChIKeyZRAUEYZYRKNBBH-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.70
Rot. Bonds6

About 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid

2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid (PubChem CID 120953620) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
PubChem CID120953620
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2cccc(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO3/c18-17(19,20)12-24-15-5-1-3-14(9-15)11-21-7-2-4-13(6-8-21)10-16(22)23/h1,3,5,9,13H,2,4,6-8,10-12H2,(H,22,23)
InChIKeyZRAUEYZYRKNBBH-UHFFFAOYSA-N
XLogP3.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 129488958
(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124784718
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
1-[[(3R)-oxolan-3-yl]methyl]-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine
CID 95973699
4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide
CID 47066558
2-(cyclopropylmethylamino)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 119712587
1-[[3-(cyclohexylmethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040637
(4-benzylpiperazin-1-yl)-[3-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 19290787
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 97160311
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953649
1-[2-oxo-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907704

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid (CID 120953620) is 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid is O=C(O)CC1CCCN(Cc2cccc(OCC(F)(F)F)c2)CC1.
What is the InChIKey of 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid?
The InChIKey is ZRAUEYZYRKNBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c18-17(19,20)12-24-15-5-1-3-14(9-15)11-21-7-2-4-13(6-8-21)10-16(22)23/h1,3,5,9,13H,2,4,6-8,10-12H2,(H,22,23).
What are the key properties of 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid?
2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid has a molecular weight of 345.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 120953620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).