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

C14H17F3N2O2 — CID 62823600

IUPAC2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-2-4-12(5-3-11)19-7-1-6-18(8-9-19)10-13(20)21/h2-5H,1,6-10H2,(H,20,21)
InChIKeyGFVHQALALMHBEL-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.30
Rot. Bonds3

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

2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823600) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823600
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-2-4-12(5-3-11)19-7-1-6-18(8-9-19)10-13(20)21/h2-5H,1,6-10H2,(H,20,21)
InChIKeyGFVHQALALMHBEL-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1051921
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4081738
[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
CID 162536662
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
1-(4-prop-2-enylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442675
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62944334
1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 63392477
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid (CID 62823600) is 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GFVHQALALMHBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-2-4-12(5-3-11)19-7-1-6-18(8-9-19)10-13(20)21/h2-5H,1,6-10H2,(H,20,21).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 302.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).