(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid

C6H8F3NO2 — CID 131242265

IUPAC(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(6(7,8)9)10-3-2-5(11)12/h2-4,10H,1H3,(H,11,12)/b3-2+
InChIKeyIDCPCCGKXKVSSW-NSCUHMNNSA-N
MW183.13 g/mol
LogP1.13
Rot. Bonds3

About (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid

(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid (PubChem CID 131242265) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
PubChem CID131242265
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(6(7,8)9)10-3-2-5(11)12/h2-4,10H,1H3,(H,11,12)/b3-2+
InChIKeyIDCPCCGKXKVSSW-NSCUHMNNSA-N
XLogP1.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
CID 103264943
(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
CID 103245347
(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
CID 103267119
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
(E)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
CID 103244297
N-ethenyl-1,1,1-trifluoropropan-2-amine
CID 146650829
2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetic acid
CID 122513396
(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
CID 103254055
(E)-3-[[(1S)-1-cyclohexylethyl]amino]prop-2-enoic acid
CID 103257529
(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid
CID 103246575
(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid
CID 106178212

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid (CID 131242265) is (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid is CC(N/C=C/C(=O)O)C(F)(F)F.
What is the InChIKey of (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid?
The InChIKey is IDCPCCGKXKVSSW-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-4(6(7,8)9)10-3-2-5(11)12/h2-4,10H,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid?
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid has a molecular weight of 183.13 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 131242265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).