2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid

C9H14F3NO2 — CID 103262036

IUPAC2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2/c1-7(8(14)15)6-13-5-3-2-4-9(10,11)12/h13H,1-6H2,(H,14,15)
InChIKeyVFGMVFTWKMPBRJ-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.95
Rot. Bonds7

About 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid

2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid (PubChem CID 103262036) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid
PubChem CID103262036
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2/c1-7(8(14)15)6-13-5-3-2-4-9(10,11)12/h13H,1-6H2,(H,14,15)
InChIKeyVFGMVFTWKMPBRJ-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-Difluoropropylamino)methyl]prop-2-enoic acid
CID 163461413
2-[(2,2,2-Trifluoroethylamino)methyl]prop-2-enoic acid
CID 103235322
2-[(3,3,3-Trifluoropropylamino)methyl]prop-2-enoic acid
CID 103250350
2-[(2,2-Difluoroethylamino)methyl]prop-2-enoic acid
CID 103260434
2-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261896
2-[(4,4,4-Trifluorobutylamino)methyl]prop-2-enoic acid
CID 103261921
2-Methyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
CID 103262013
2-[(4,4,4-Trifluorobutan-2-ylamino)methyl]prop-2-enoic acid
CID 105942321
2-[[(2,2-Difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid
CID 106178218
2-[[[1-(Trifluoromethyl)cyclopropyl]amino]methyl]prop-2-enoic acid
CID 106215303
2-[(2,2,3,3-Tetrafluoropropylamino)methyl]prop-2-enoic acid
CID 106294370
2-[(4,4-Difluoropiperidin-1-yl)methyl]prop-2-enoic acid
CID 164648509

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid (CID 103262036) is 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid is C=C(CNCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid?
The InChIKey is VFGMVFTWKMPBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-7(8(14)15)6-13-5-3-2-4-9(10,11)12/h13H,1-6H2,(H,14,15).
What are the key properties of 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid?
2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid has a molecular weight of 225.21 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5,5-trifluoropentylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103262036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).