2-[fluoro(2-hexyldecyl)amino]acetic acid

C18H36FNO2 — CID 172615987

IUPAC2-[fluoro(2-hexyldecyl)amino]acetic acid
SMILESCCCCCCCCC(CCCCCC)CN(F)CC(=O)O
InChIInChI=1S/C18H36FNO2/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)15-20(19)16-18(21)22/h17H,3-16H2,1-2H3,(H,21,22)
InChIKeyKWSUXTRWXCVQGY-UHFFFAOYSA-N
MW317.49 g/mol
LogP5.59
Rot. Bonds16

About 2-[fluoro(2-hexyldecyl)amino]acetic acid

2-[fluoro(2-hexyldecyl)amino]acetic acid (PubChem CID 172615987) has the molecular formula C18H36FNO2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 2-[fluoro(2-hexyldecyl)amino]acetic acid.

Molecular Properties

Compound Name2-[fluoro(2-hexyldecyl)amino]acetic acid
PubChem CID172615987
Molecular FormulaC18H36FNO2
Molecular Weight317.49 g/mol
Exact Mass317.27
IUPAC Name2-[fluoro(2-hexyldecyl)amino]acetic acid
SMILESCCCCCCCCC(CCCCCC)CN(F)CC(=O)O
InChIInChI=1S/C18H36FNO2/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)15-20(19)16-18(21)22/h17H,3-16H2,1-2H3,(H,21,22)
InChIKeyKWSUXTRWXCVQGY-UHFFFAOYSA-N
XLogP5.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
2-[di(heptadecan-2-yl)amino]acetic acid
CID 87864248
4-decyl-11-pentylnonadecanoic acid
CID 57279723
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
3-ethylhexadecanoic acid
CID 14298660
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
2-[2,2-dihydroxyethyl(2-hydroxytetradecyl)amino]acetic acid
CID 101465100
N,N-dimethyl-2-octyldodecan-1-amine
CID 21291112

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(2-hexyldecyl)amino]acetic acid?
The IUPAC name of 2-[fluoro(2-hexyldecyl)amino]acetic acid (CID 172615987) is 2-[fluoro(2-hexyldecyl)amino]acetic acid.
What is the SMILES notation for 2-[fluoro(2-hexyldecyl)amino]acetic acid?
The canonical SMILES for 2-[fluoro(2-hexyldecyl)amino]acetic acid is CCCCCCCCC(CCCCCC)CN(F)CC(=O)O.
What is the InChIKey of 2-[fluoro(2-hexyldecyl)amino]acetic acid?
The InChIKey is KWSUXTRWXCVQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36FNO2/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)15-20(19)16-18(21)22/h17H,3-16H2,1-2H3,(H,21,22).
What are the key properties of 2-[fluoro(2-hexyldecyl)amino]acetic acid?
2-[fluoro(2-hexyldecyl)amino]acetic acid has a molecular weight of 317.49 g/mol, XLogP of 5.59, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(2-hexyldecyl)amino]acetic acid is sourced from PubChem (CID 172615987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).