2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid

C14H14F3NO3 — CID 106988154

IUPAC2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid
SMILESCC#CCCC(C(=O)O)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C14H14F3NO3/c1-2-3-4-5-10(13(19)20)11-8-9(6-7-12(11)18)21-14(15,16)17/h6-8,10H,4-5,18H2,1H3,(H,19,20)
InChIKeyNUYULJDRWHSWAC-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.14
Rot. Bonds5

About 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid

2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid (PubChem CID 106988154) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid.

Molecular Properties

Compound Name2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid
PubChem CID106988154
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid
SMILESCC#CCCC(C(=O)O)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C14H14F3NO3/c1-2-3-4-5-10(13(19)20)11-8-9(6-7-12(11)18)21-14(15,16)17/h6-8,10H,4-5,18H2,1H3,(H,19,20)
InChIKeyNUYULJDRWHSWAC-UHFFFAOYSA-N
XLogP3.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
CID 171892933
2-[2-amino-5-(trifluoromethoxy)phenyl]-2-cyclopentylacetic acid
CID 106987927
2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
CID 112541231
2-(2-amino-5-methoxyphenyl)octanoic acid
CID 106987315
2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
CID 83988086
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470373
1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
CID 104809460
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid
CID 68662239

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid?
The IUPAC name of 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid (CID 106988154) is 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid.
What is the SMILES notation for 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid?
The canonical SMILES for 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid is CC#CCCC(C(=O)O)c1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid?
The InChIKey is NUYULJDRWHSWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-2-3-4-5-10(13(19)20)11-8-9(6-7-12(11)18)21-14(15,16)17/h6-8,10H,4-5,18H2,1H3,(H,19,20).
What are the key properties of 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid?
2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid has a molecular weight of 301.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid is sourced from PubChem (CID 106988154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).