(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal

C19H19F3O2 — CID 89058329

IUPAC(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal
SMILESC[C@](CC=O)(COCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H19F3O2/c1-18(10-11-23,16-7-3-2-4-8-16)14-24-13-15-6-5-9-17(12-15)19(20,21)22/h2-9,11-12H,10,13-14H2,1H3/t18-/m0/s1
InChIKeyXURAAIJYTMFYFU-SFHVURJKSA-N
MW336.35 g/mol
LogP4.77
Rot. Bonds7

About (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal

(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal (PubChem CID 89058329) has the molecular formula C19H19F3O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal.

Molecular Properties

Compound Name(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal
PubChem CID89058329
Molecular FormulaC19H19F3O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Name(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal
SMILESC[C@](CC=O)(COCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H19F3O2/c1-18(10-11-23,16-7-3-2-4-8-16)14-24-13-15-6-5-9-17(12-15)19(20,21)22/h2-9,11-12H,10,13-14H2,1H3/t18-/m0/s1
InChIKeyXURAAIJYTMFYFU-SFHVURJKSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal
CID 139900892
5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal
CID 88661890
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
CID 86602763
tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
N-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]ethanamine
CID 62338555
2-[3-(trifluoromethyl)phenyl]ethyl formate
CID 87333633
1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
CID 101245599
formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519
N-[[3-(trifluoromethyl)phenyl]methoxy]methanamine
CID 22356645
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
2-[[3-(trifluoromethyl)phenyl]methoxyamino]acetic acid
CID 141259351

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal?
The IUPAC name of (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal (CID 89058329) is (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal.
What is the SMILES notation for (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal?
The canonical SMILES for (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal is C[C@](CC=O)(COCc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal?
The InChIKey is XURAAIJYTMFYFU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19F3O2/c1-18(10-11-23,16-7-3-2-4-8-16)14-24-13-15-6-5-9-17(12-15)19(20,21)22/h2-9,11-12H,10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal?
(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal has a molecular weight of 336.35 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal is sourced from PubChem (CID 89058329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).