(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde

C14H16F3NO — CID 175509150

IUPAC(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
SMILESCC1(C)CN(C=O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO/c1-13(2)8-18(9-19)7-12(13)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyWKKVBMCYOXVZJU-LBPRGKRZSA-N
MW271.28 g/mol
LogP3.29
Rot. Bonds2

About (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde

(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 175509150) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
PubChem CID175509150
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
SMILESCC1(C)CN(C=O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO/c1-13(2)8-18(9-19)7-12(13)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyWKKVBMCYOXVZJU-LBPRGKRZSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde (CID 175509150) is (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde is CC1(C)CN(C=O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is WKKVBMCYOXVZJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-13(2)8-18(9-19)7-12(13)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde?
(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 271.28 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 175509150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).