4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane

C15H21ClF3NO — CID 142834693

IUPAC4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane
SMILESCCC.CN(CCC(F)(F)F)Cc1cc(Cl)ccc1C=O
InChIInChI=1S/C12H13ClF3NO.C3H8/c1-17(5-4-12(14,15)16)7-10-6-11(13)3-2-9(10)8-18;1-3-2/h2-3,6,8H,4-5,7H2,1H3;3H2,1-2H3
InChIKeyRBDCBLWKDHEPFB-UHFFFAOYSA-N
MW323.79 g/mol
LogP4.95
Rot. Bonds5

About 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane

4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane (PubChem CID 142834693) has the molecular formula C15H21ClF3NO and a molecular weight of 323.79 g/mol. Its IUPAC name is 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane.

Molecular Properties

Compound Name4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane
PubChem CID142834693
Molecular FormulaC15H21ClF3NO
Molecular Weight323.79 g/mol
Exact Mass323.13
IUPAC Name4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane
SMILESCCC.CN(CCC(F)(F)F)Cc1cc(Cl)ccc1C=O
InChIInChI=1S/C12H13ClF3NO.C3H8/c1-17(5-4-12(14,15)16)7-10-6-11(13)3-2-9(10)8-18;1-3-2/h2-3,6,8H,4-5,7H2,1H3;3H2,1-2H3
InChIKeyRBDCBLWKDHEPFB-UHFFFAOYSA-N
XLogP4.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 54.95
H-Bond Donors ≤ 50
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 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane?
The IUPAC name of 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane (CID 142834693) is 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane.
What is the SMILES notation for 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane?
The canonical SMILES for 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane is CCC.CN(CCC(F)(F)F)Cc1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane?
The InChIKey is RBDCBLWKDHEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO.C3H8/c1-17(5-4-12(14,15)16)7-10-6-11(13)3-2-9(10)8-18;1-3-2/h2-3,6,8H,4-5,7H2,1H3;3H2,1-2H3.
What are the key properties of 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane?
4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane has a molecular weight of 323.79 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzaldehyde;propane is sourced from PubChem (CID 142834693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).