4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde

C19H18F3NO — CID 139550916

IUPAC4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccccc2)c(CN2CCC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO/c20-19(21,22)18-7-4-10-23(18)12-16-11-14(13-24)8-9-17(16)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,18H,4,7,10,12H2/t18-/m0/s1
InChIKeyCDZCCKPHANSKSK-SFHVURJKSA-N
MW333.35 g/mol
LogP4.69
Rot. Bonds4

About 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde

4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde (PubChem CID 139550916) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde
PubChem CID139550916
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccccc2)c(CN2CCC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO/c20-19(21,22)18-7-4-10-23(18)12-16-11-14(13-24)8-9-17(16)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,18H,4,7,10,12H2/t18-/m0/s1
InChIKeyCDZCCKPHANSKSK-SFHVURJKSA-N
XLogP4.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.69
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-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde (CID 139550916) is 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde is O=Cc1ccc(-c2ccccc2)c(CN2CCC[C@H]2C(F)(F)F)c1.
What is the InChIKey of 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde?
The InChIKey is CDZCCKPHANSKSK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F3NO/c20-19(21,22)18-7-4-10-23(18)12-16-11-14(13-24)8-9-17(16)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,18H,4,7,10,12H2/t18-/m0/s1.
What are the key properties of 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde?
4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde has a molecular weight of 333.35 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 139550916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).