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

C17H22F3NO3 — CID 129488958

IUPAC2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO3/c18-17(19,20)12-24-15-5-3-14(4-6-15)11-21-8-1-2-13(7-9-21)10-16(22)23/h3-6,13H,1-2,7-12H2,(H,22,23)/t13-/m0/s1
InChIKeyBCXVYFZPXXEDCS-ZDUSSCGKSA-N
MW345.36 g/mol
LogP3.70
Rot. Bonds6

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

2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid (PubChem CID 129488958) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
PubChem CID129488958
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO3/c18-17(19,20)12-24-15-5-3-14(4-6-15)11-21-8-1-2-13(7-9-21)10-16(22)23/h3-6,13H,1-2,7-12H2,(H,22,23)/t13-/m0/s1
InChIKeyBCXVYFZPXXEDCS-ZDUSSCGKSA-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-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 120953620
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908608
(4-hydroxyphenyl)-[1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]methanone
CID 86827290
N-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-3-amine
CID 119918358
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953649
2-[1-[[4-[4-(aminomethyl)phenyl]phenyl]methyl]piperidin-4-yl]acetic acid
CID 54302774
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid (CID 129488958) is 2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid is O=C(O)C[C@H]1CCCN(Cc2ccc(OCC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid?
The InChIKey is BCXVYFZPXXEDCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F3NO3/c18-17(19,20)12-24-15-5-3-14(4-6-15)11-21-8-1-2-13(7-9-21)10-16(22)23/h3-6,13H,1-2,7-12H2,(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid?
2-[(4S)-1-[[4-(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-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 129488958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).