2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid

C15H14F3NO3 — CID 115066348

IUPAC2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)C1CCC2N=C(c3ccc(C(F)(F)F)cc3)OC2C1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)10-4-1-8(2-5-10)13-19-11-6-3-9(14(20)21)7-12(11)22-13/h1-2,4-5,9,11-12H,3,6-7H2,(H,20,21)
InChIKeyQMSXBIJMMACGJV-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.10
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid

2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid (PubChem CID 115066348) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
PubChem CID115066348
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)C1CCC2N=C(c3ccc(C(F)(F)F)cc3)OC2C1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)10-4-1-8(2-5-10)13-19-11-6-3-9(14(20)21)7-12(11)22-13/h1-2,4-5,9,11-12H,3,6-7H2,(H,20,21)
InChIKeyQMSXBIJMMACGJV-UHFFFAOYSA-N
XLogP3.10
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid with MolForge

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Related Compounds

2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066270
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066356
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299
3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 66032182
2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066412
cis-(1R,3S)-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 106321029
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
CID 115065706
cis-(1R,3S)-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677738
3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
CID 22917568
4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 175669898

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid (CID 115066348) is 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid is O=C(O)C1CCC2N=C(c3ccc(C(F)(F)F)cc3)OC2C1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is QMSXBIJMMACGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)10-4-1-8(2-5-10)13-19-11-6-3-9(14(20)21)7-12(11)22-13/h1-2,4-5,9,11-12H,3,6-7H2,(H,20,21).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 115066348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).