2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde

C15H14ClF3O2 — CID 174677249

IUPAC2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde
SMILESCCCCC1(C(F)(F)F)Oc2ccc(Cl)cc2C=C1C=O
InChIInChI=1S/C15H14ClF3O2/c1-2-3-6-14(15(17,18)19)11(9-20)7-10-8-12(16)4-5-13(10)21-14/h4-5,7-9H,2-3,6H2,1H3
InChIKeyYVVHVHCDOVNUBO-UHFFFAOYSA-N
MW318.72 g/mol
LogP4.81
Rot. Bonds4

About 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde

2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde (PubChem CID 174677249) has the molecular formula C15H14ClF3O2 and a molecular weight of 318.72 g/mol. Its IUPAC name is 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde.

Molecular Properties

Compound Name2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde
PubChem CID174677249
Molecular FormulaC15H14ClF3O2
Molecular Weight318.72 g/mol
Exact Mass318.06
IUPAC Name2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde
SMILESCCCCC1(C(F)(F)F)Oc2ccc(Cl)cc2C=C1C=O
InChIInChI=1S/C15H14ClF3O2/c1-2-3-6-14(15(17,18)19)11(9-20)7-10-8-12(16)4-5-13(10)21-14/h4-5,7-9H,2-3,6H2,1H3
InChIKeyYVVHVHCDOVNUBO-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.81
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

1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160739
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114844194
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
5-chloro-2-[methyl(pentyl)amino]benzaldehyde
CID 114843937
N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine
CID 115605423
1-chloro-4-methylbenzene;pentane
CID 142041532
(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949004
6-chloro-2-hexyl-2-methyl-3,4-dihydrochromen-4-ol
CID 114714538
4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755539
1-(5-chloro-2-methylphenyl)-1-fluoropentan-1-ol
CID 59875248
N-[(6-chloro-2H-chromen-3-yl)methyl]ethanamine
CID 115615997
butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate
CID 2160701

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde?
The IUPAC name of 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde (CID 174677249) is 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde.
What is the SMILES notation for 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde?
The canonical SMILES for 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde is CCCCC1(C(F)(F)F)Oc2ccc(Cl)cc2C=C1C=O.
What is the InChIKey of 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde?
The InChIKey is YVVHVHCDOVNUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3O2/c1-2-3-6-14(15(17,18)19)11(9-20)7-10-8-12(16)4-5-13(10)21-14/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde?
2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde has a molecular weight of 318.72 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-chloro-2-(trifluoromethyl)chromene-3-carbaldehyde is sourced from PubChem (CID 174677249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).