3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid

C14H17F3N2O4 — CID 170872841

IUPAC3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid
SMILESNC(CC(=O)O)C(c1ccc(C(F)(F)F)cc1)C(N)CC(=O)O
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)8-3-1-7(2-4-8)13(9(18)5-11(20)21)10(19)6-12(22)23/h1-4,9-10,13H,5-6,18-19H2,(H,20,21)(H,22,23)
InChIKeyDVJOOOIHHRGETB-UHFFFAOYSA-N
MW334.29 g/mol
LogP1.39
Rot. Bonds7

About 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid

3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid (PubChem CID 170872841) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid.

Molecular Properties

Compound Name3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid
PubChem CID170872841
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid
SMILESNC(CC(=O)O)C(c1ccc(C(F)(F)F)cc1)C(N)CC(=O)O
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)8-3-1-7(2-4-8)13(9(18)5-11(20)21)10(19)6-12(22)23/h1-4,9-10,13H,5-6,18-19H2,(H,20,21)(H,22,23)
InChIKeyDVJOOOIHHRGETB-UHFFFAOYSA-N
XLogP1.39
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 11174169
4-amino-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 66090940
3-amino-3-[4-(trifluoromethyl)phenyl]propanamide
CID 43147959
(3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxo-4-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 24820634
(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
CID 25107037
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86315213
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
(1R)-2-fluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 130899133
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid?
The IUPAC name of 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid (CID 170872841) is 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid.
What is the SMILES notation for 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid?
The canonical SMILES for 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid is NC(CC(=O)O)C(c1ccc(C(F)(F)F)cc1)C(N)CC(=O)O.
What is the InChIKey of 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid?
The InChIKey is DVJOOOIHHRGETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c15-14(16,17)8-3-1-7(2-4-8)13(9(18)5-11(20)21)10(19)6-12(22)23/h1-4,9-10,13H,5-6,18-19H2,(H,20,21)(H,22,23).
What are the key properties of 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid?
3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid has a molecular weight of 334.29 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid is sourced from PubChem (CID 170872841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).