2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid

C9H14F3NO2 — CID 115514640

IUPAC2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid
SMILESO=C(O)C(NCCCC(F)(F)F)C1CC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)4-1-5-13-7(8(14)15)6-2-3-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyVNUOGHDBSVVUMP-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.78
Rot. Bonds6

About 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid

2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid (PubChem CID 115514640) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid
PubChem CID115514640
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid
SMILESO=C(O)C(NCCCC(F)(F)F)C1CC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)4-1-5-13-7(8(14)15)6-2-3-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyVNUOGHDBSVVUMP-UHFFFAOYSA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 62697319
2-(butylamino)-2-cyclopropylacetic acid
CID 62696417
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CID 103260755
2-cyclopropyl-2-[(3-methoxy-3-oxopropyl)amino]acetic acid
CID 103240366
2-cyclopropyl-2-(3-methylbut-3-enylamino)acetic acid
CID 114473160
2-[[3-(tert-butylamino)-3-oxopropyl]amino]-2-cyclopropylacetic acid
CID 103263129
2-(4-tert-butylcyclohexyl)-2-(ethylamino)acetic acid
CID 104575539
2-cyclopropyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]acetic acid
CID 82891647
N-(1-cyclopropyl-2-methylpropyl)-5,5,5-trifluoropentan-1-amine
CID 115895750
2-cyclopropyl-2-[2-(dimethylamino)propylamino]acetic acid
CID 103245185
2-cyclopropyl-2-[(3-hydroxy-4-methoxybutyl)amino]acetic acid
CID 106248256
2-cyclopropyl-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 62710544

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid (CID 115514640) is 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid is O=C(O)C(NCCCC(F)(F)F)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid?
The InChIKey is VNUOGHDBSVVUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)4-1-5-13-7(8(14)15)6-2-3-6/h6-7,13H,1-5H2,(H,14,15).
What are the key properties of 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid?
2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid has a molecular weight of 225.21 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetic acid is sourced from PubChem (CID 115514640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).