(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde

C15H14ClF3O2 — CID 141318740

IUPAC(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C=O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O2/c1-14(2,3)10-6-12-8(5-11(10)16)4-9(7-20)13(21-12)15(17,18)19/h4-7,13H,1-3H3/t13-/m0/s1
InChIKeySCHXYARCWXHADN-ZDUSSCGKSA-N
MW318.72 g/mol
LogP4.54
Rot. Bonds1

About (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde

(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde (PubChem CID 141318740) has the molecular formula C15H14ClF3O2 and a molecular weight of 318.72 g/mol. Its IUPAC name is (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde
PubChem CID141318740
Molecular FormulaC15H14ClF3O2
Molecular Weight318.72 g/mol
Exact Mass318.06
IUPAC Name(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C=O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O2/c1-14(2,3)10-6-12-8(5-11(10)16)4-9(7-20)13(21-12)15(17,18)19/h4-7,13H,1-3H3/t13-/m0/s1
InChIKeySCHXYARCWXHADN-ZDUSSCGKSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
CID 144889694
(2R)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde
CID 141318734
7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine
CID 143004415
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248661
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603
(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11188066
2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155200378
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium
CID 123924532
6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947346
[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699895
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699628

Frequently Asked Questions

What is the IUPAC name of (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde?
The IUPAC name of (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde (CID 141318740) is (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde.
What is the SMILES notation for (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde?
The canonical SMILES for (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde is CC(C)(C)c1cc2c(cc1Cl)C=C(C=O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde?
The InChIKey is SCHXYARCWXHADN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14ClF3O2/c1-14(2,3)10-6-12-8(5-11(10)16)4-9(7-20)13(21-12)15(17,18)19/h4-7,13H,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde?
(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde has a molecular weight of 318.72 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 141318740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).