2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal

C16H16F3NOS — CID 58765727

IUPAC2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)C=O
InChIInChI=1S/C16H16F3NOS/c1-9(2)13-14(10(3)8-21)22-15(20-13)11-4-6-12(7-5-11)16(17,18)19/h4-10H,1-3H3
InChIKeyNWBCYWYVUQIENN-UHFFFAOYSA-N
MW327.37 g/mol
LogP5.25
Rot. Bonds4

About 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal

2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal (PubChem CID 58765727) has the molecular formula C16H16F3NOS and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal.

Molecular Properties

Compound Name2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal
PubChem CID58765727
Molecular FormulaC16H16F3NOS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)C=O
InChIInChI=1S/C16H16F3NOS/c1-9(2)13-14(10(3)8-21)22-15(20-13)11-4-6-12(7-5-11)16(17,18)19/h4-10H,1-3H3
InChIKeyNWBCYWYVUQIENN-UHFFFAOYSA-N
XLogP5.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-methoxyprop-1-en-2-yl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 69055704
1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanol
CID 152502733
1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanol
CID 22647631
(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanol
CID 58697769
4-methyl-5-(1-nitrosoethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 162549290
2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal
CID 143723845
2-[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propylsulfanyl]phenyl]acetic acid
CID 58765778
5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
CID 122477140
3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
CID 10174336
2-methyl-2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-1-enyl]phenoxy]propan-1-ol
CID 166026980
1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone
CID 6421436
ethane;1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-1-ol
CID 143433872

Frequently Asked Questions

What is the IUPAC name of 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal?
The IUPAC name of 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal (CID 58765727) is 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal.
What is the SMILES notation for 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal?
The canonical SMILES for 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)C=O.
What is the InChIKey of 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal?
The InChIKey is NWBCYWYVUQIENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NOS/c1-9(2)13-14(10(3)8-21)22-15(20-13)11-4-6-12(7-5-11)16(17,18)19/h4-10H,1-3H3.
What are the key properties of 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal?
2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal has a molecular weight of 327.37 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanal is sourced from PubChem (CID 58765727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).