4-(oxan-4-yl)-2-(trifluoromethyl)aniline

C12H14F3NO — CID 172649951

IUPAC4-(oxan-4-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(C2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO/c13-12(14,15)10-7-9(1-2-11(10)16)8-3-5-17-6-4-8/h1-2,7-8H,3-6,16H2
InChIKeyZTWBFSSBJMVDAU-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.18
Rot. Bonds1

About 4-(oxan-4-yl)-2-(trifluoromethyl)aniline

4-(oxan-4-yl)-2-(trifluoromethyl)aniline (PubChem CID 172649951) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-(oxan-4-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(oxan-4-yl)-2-(trifluoromethyl)aniline
PubChem CID172649951
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name4-(oxan-4-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(C2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO/c13-12(14,15)10-7-9(1-2-11(10)16)8-3-5-17-6-4-8/h1-2,7-8H,3-6,16H2
InChIKeyZTWBFSSBJMVDAU-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(oxan-4-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 171390475
2-methylsulfanyl-4-(oxan-4-yl)aniline
CID 134507908
(4R)-4-[4-amino-3-(trifluoromethyl)phenyl]piperidin-2-one
CID 124634582
(4S)-4-[4-amino-3-(trifluoromethyl)phenyl]piperidin-2-one
CID 124634583
2-[4-amino-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 57162984
4-amino-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 63707294
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
2-[4-amino-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 126602227
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(trifluoromethyl)benzene
CID 168837355
4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63360015
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline
CID 134604008

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(oxan-4-yl)-2-(trifluoromethyl)aniline (CID 172649951) is 4-(oxan-4-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(oxan-4-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(oxan-4-yl)-2-(trifluoromethyl)aniline is Nc1ccc(C2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(oxan-4-yl)-2-(trifluoromethyl)aniline?
The InChIKey is ZTWBFSSBJMVDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)10-7-9(1-2-11(10)16)8-3-5-17-6-4-8/h1-2,7-8H,3-6,16H2.
What are the key properties of 4-(oxan-4-yl)-2-(trifluoromethyl)aniline?
4-(oxan-4-yl)-2-(trifluoromethyl)aniline has a molecular weight of 245.24 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 172649951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).