2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride

C17H23ClF3NO3 — CID 120953649

IUPAC2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCCN(CCOc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F3NO3.ClH/c18-17(19,20)14-5-1-2-6-15(14)24-11-10-21-8-3-4-13(7-9-21)12-16(22)23;/h1-2,5-6,13H,3-4,7-12H2,(H,22,23);1H
InChIKeyAYFHBKVJIJIYGX-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.08
Rot. Bonds6

About 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride

2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride (PubChem CID 120953649) has the molecular formula C17H23ClF3NO3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride
PubChem CID120953649
Molecular FormulaC17H23ClF3NO3
Molecular Weight381.82 g/mol
Exact Mass381.13
IUPAC Name2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCCN(CCOc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F3NO3.ClH/c18-17(19,20)14-5-1-2-6-15(14)24-11-10-21-8-3-4-13(7-9-21)12-16(22)23;/h1-2,5-6,13H,3-4,7-12H2,(H,22,23);1H
InChIKeyAYFHBKVJIJIYGX-UHFFFAOYSA-N
XLogP4.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953603
1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
CID 110910733
2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid
CID 120515457
2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 129488958
2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 120953620
2-[1-[2-(2-fluorophenoxy)ethyl]azetidin-3-yl]acetic acid
CID 64618532
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
CID 174697485
2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride
CID 67051838
1-[2-[2-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119355551
1-[2-[2-(4-propylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 62204691
2-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-3-yl]acetic acid
CID 62689445

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride (CID 120953649) is 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCCN(CCOc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride?
The InChIKey is AYFHBKVJIJIYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3.ClH/c18-17(19,20)14-5-1-2-6-15(14)24-11-10-21-8-3-4-13(7-9-21)12-16(22)23;/h1-2,5-6,13H,3-4,7-12H2,(H,22,23);1H.
What are the key properties of 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride?
2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride has a molecular weight of 381.82 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 120953649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).