2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine

C14H15F3N2O — CID 115066299

IUPAC2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
SMILESNC1CCC2N=C(c3cccc(C(F)(F)F)c3)OC2C1
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2
InChIKeyPUSUDLKEZMEEQM-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.73
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine

2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine (PubChem CID 115066299) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
PubChem CID115066299
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
SMILESNC1CCC2N=C(c3cccc(C(F)(F)F)c3)OC2C1
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2
InChIKeyPUSUDLKEZMEEQM-UHFFFAOYSA-N
XLogP2.73
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065495
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
CID 115065665
[2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
CID 115066286
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066348
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 67984069
4-(2-fluoro-1-methoxyethyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065063
3-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexan-1-amine
CID 79465808
3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 64502717
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
2-phenyl-8-(trifluoromethyl)-3a,4,6,10b-tetrahydro-[2]benzoxepino[5,4-d][1,3]oxazole
CID 177205237
[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 56770532
2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine
CID 117128425

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine (CID 115066299) is 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine is NC1CCC2N=C(c3cccc(C(F)(F)F)c3)OC2C1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The InChIKey is PUSUDLKEZMEEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine has a molecular weight of 284.28 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115066299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).