2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid

C14H17F3N2O2 — CID 60994386

IUPAC2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-1-3-10(9-11)12(13(20)21)19-7-2-5-18-6-8-19/h1,3-4,9,12,18H,2,5-8H2,(H,20,21)
InChIKeyHHYIVVGOCOUEDM-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.13
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid

2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 60994386) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID60994386
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-1-3-10(9-11)12(13(20)21)19-7-2-5-18-6-8-19/h1,3-4,9,12,18H,2,5-8H2,(H,20,21)
InChIKeyHHYIVVGOCOUEDM-UHFFFAOYSA-N
XLogP2.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104754
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 61005026
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane
CID 4210350
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
2-(3-cyclopropylphenyl)-2-piperazin-1-ylacetic acid
CID 79984509

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 60994386) is 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1cccc(C(F)(F)F)c1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is HHYIVVGOCOUEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-1-3-10(9-11)12(13(20)21)19-7-2-5-18-6-8-19/h1,3-4,9,12,18H,2,5-8H2,(H,20,21).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 302.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 60994386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).