(2S)-2-(aminomethyl)-3,3,3-trifluoropropanal

C4H6F3NO — CID 155001626

IUPAC(2S)-2-(aminomethyl)-3,3,3-trifluoropropanal
SMILESNC[C@@H](C=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO/c5-4(6,7)3(1-8)2-9/h2-3H,1,8H2/t3-/m0/s1
InChIKeyPHQFWEBQUNTCTR-VKHMYHEASA-N
MW141.09 g/mol
LogP0.32
Rot. Bonds2

About (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal

(2S)-2-(aminomethyl)-3,3,3-trifluoropropanal (PubChem CID 155001626) has the molecular formula C4H6F3NO and a molecular weight of 141.09 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-3,3,3-trifluoropropanal
PubChem CID155001626
Molecular FormulaC4H6F3NO
Molecular Weight141.09 g/mol
Exact Mass141.04
IUPAC Name(2S)-2-(aminomethyl)-3,3,3-trifluoropropanal
SMILESNC[C@@H](C=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO/c5-4(6,7)3(1-8)2-9/h2-3H,1,8H2/t3-/m0/s1
InChIKeyPHQFWEBQUNTCTR-VKHMYHEASA-N
XLogP0.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.09
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal?
The IUPAC name of (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal (CID 155001626) is (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal.
What is the SMILES notation for (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal?
The canonical SMILES for (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal is NC[C@@H](C=O)C(F)(F)F.
What is the InChIKey of (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal?
The InChIKey is PHQFWEBQUNTCTR-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6F3NO/c5-4(6,7)3(1-8)2-9/h2-3H,1,8H2/t3-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal?
(2S)-2-(aminomethyl)-3,3,3-trifluoropropanal has a molecular weight of 141.09 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-3,3,3-trifluoropropanal is sourced from PubChem (CID 155001626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).