6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde

C10H8F3NO2 — CID 174698698

IUPAC6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde
SMILESO=CC1Nc2ccc(C(F)(F)F)cc2CO1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)7-1-2-8-6(3-7)5-16-9(4-15)14-8/h1-4,9,14H,5H2
InChIKeyCJJJNWRORNPFHO-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.17
Rot. Bonds1

About 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde

6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde (PubChem CID 174698698) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde.

Molecular Properties

Compound Name6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde
PubChem CID174698698
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde
SMILESO=CC1Nc2ccc(C(F)(F)F)cc2CO1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)7-1-2-8-6(3-7)5-16-9(4-15)14-8/h1-4,9,14H,5H2
InChIKeyCJJJNWRORNPFHO-UHFFFAOYSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 142935353
6-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-ol
CID 67087230
2-(3,4-difluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 5187034
N-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]methyl]propan-1-amine
CID 22735274
4-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]benzenesulfonamide
CID 164550207
5-tert-butyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole
CID 4984250
3,3-difluoro-6-(trifluoromethyl)-2,4-dihydro-1H-quinoline
CID 22735233
(2S)-2-(4-methoxyphenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 102598226
(2R,3S)-3-amino-2,3-diethyl-6-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylic acid
CID 150306735
(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 70074537
2-(4-ethoxyphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 4657850
(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one
CID 122387866

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde?
The IUPAC name of 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde (CID 174698698) is 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde.
What is the SMILES notation for 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde?
The canonical SMILES for 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde is O=CC1Nc2ccc(C(F)(F)F)cc2CO1.
What is the InChIKey of 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde?
The InChIKey is CJJJNWRORNPFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-10(12,13)7-1-2-8-6(3-7)5-16-9(4-15)14-8/h1-4,9,14H,5H2.
What are the key properties of 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde?
6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde has a molecular weight of 231.17 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2-carbaldehyde is sourced from PubChem (CID 174698698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).