13-[bis(trifluoromethyl)amino]tridecanoic acid

C15H25F6NO2 — CID 87512295

IUPAC13-[bis(trifluoromethyl)amino]tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H25F6NO2/c16-14(17,18)22(15(19,20)21)12-10-8-6-4-2-1-3-5-7-9-11-13(23)24/h1-12H2,(H,23,24)
InChIKeyRWLRFVRCNDQAEY-UHFFFAOYSA-N
MW365.36 g/mol
LogP5.70
Rot. Bonds13

About 13-[bis(trifluoromethyl)amino]tridecanoic acid

13-[bis(trifluoromethyl)amino]tridecanoic acid (PubChem CID 87512295) has the molecular formula C15H25F6NO2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 13-[bis(trifluoromethyl)amino]tridecanoic acid.

Molecular Properties

Compound Name13-[bis(trifluoromethyl)amino]tridecanoic acid
PubChem CID87512295
Molecular FormulaC15H25F6NO2
Molecular Weight365.36 g/mol
Exact Mass365.18
IUPAC Name13-[bis(trifluoromethyl)amino]tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H25F6NO2/c16-14(17,18)22(15(19,20)21)12-10-8-6-4-2-1-3-5-7-9-11-13(23)24/h1-12H2,(H,23,24)
InChIKeyRWLRFVRCNDQAEY-UHFFFAOYSA-N
XLogP5.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.36
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;decanedioic acid;hexanedioic acid
CID 137367158
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
5-[bis(trifluoromethyl)amino]pentan-1-ol
CID 58019321

Frequently Asked Questions

What is the IUPAC name of 13-[bis(trifluoromethyl)amino]tridecanoic acid?
The IUPAC name of 13-[bis(trifluoromethyl)amino]tridecanoic acid (CID 87512295) is 13-[bis(trifluoromethyl)amino]tridecanoic acid.
What is the SMILES notation for 13-[bis(trifluoromethyl)amino]tridecanoic acid?
The canonical SMILES for 13-[bis(trifluoromethyl)amino]tridecanoic acid is O=C(O)CCCCCCCCCCCCN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 13-[bis(trifluoromethyl)amino]tridecanoic acid?
The InChIKey is RWLRFVRCNDQAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F6NO2/c16-14(17,18)22(15(19,20)21)12-10-8-6-4-2-1-3-5-7-9-11-13(23)24/h1-12H2,(H,23,24).
What are the key properties of 13-[bis(trifluoromethyl)amino]tridecanoic acid?
13-[bis(trifluoromethyl)amino]tridecanoic acid has a molecular weight of 365.36 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[bis(trifluoromethyl)amino]tridecanoic acid is sourced from PubChem (CID 87512295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).