3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine

C13H16F3NO — CID 102752185

IUPAC3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine
SMILESCc1cc(C(F)(F)F)ccc1C1(N)CCCOC1
InChIInChI=1S/C13H16F3NO/c1-9-7-10(13(14,15)16)3-4-11(9)12(17)5-2-6-18-8-12/h3-4,7H,2,5-6,8,17H2,1H3
InChIKeyQDCOMBSXOGKXRN-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.98
Rot. Bonds1

About 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine

3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine (PubChem CID 102752185) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine.

Molecular Properties

Compound Name3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine
PubChem CID102752185
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine
SMILESCc1cc(C(F)(F)F)ccc1C1(N)CCCOC1
InChIInChI=1S/C13H16F3NO/c1-9-7-10(13(14,15)16)3-4-11(9)12(17)5-2-6-18-8-12/h3-4,7H,2,5-6,8,17H2,1H3
InChIKeyQDCOMBSXOGKXRN-UHFFFAOYSA-N
XLogP2.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 102752194
4-(4-fluoro-2-methylphenyl)oxepan-4-amine
CID 65077011
1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclobutan-1-amine
CID 117337426
2-(1-aminocyclobutyl)-4-(trifluoromethyl)phenol
CID 117333734
1-[2-methoxy-4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 84794185
[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine
CID 83825736
2-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 102751617
4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol
CID 102751913
4-hydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 102751652
3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-3-ol
CID 103863134
1-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-3-ol
CID 102751806
1-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclobutan-1-amine
CID 81198454

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine?
The IUPAC name of 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine (CID 102752185) is 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine.
What is the SMILES notation for 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine?
The canonical SMILES for 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine is Cc1cc(C(F)(F)F)ccc1C1(N)CCCOC1.
What is the InChIKey of 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine?
The InChIKey is QDCOMBSXOGKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-9-7-10(13(14,15)16)3-4-11(9)12(17)5-2-6-18-8-12/h3-4,7H,2,5-6,8,17H2,1H3.
What are the key properties of 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine?
3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine has a molecular weight of 259.27 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(trifluoromethyl)phenyl]oxan-3-amine is sourced from PubChem (CID 102752185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).