N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline

C22H26F3NO — CID 53388038

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCC1(C)CC(CCNc2cccc(C(F)(F)F)c2)(c2ccccc2)CCO1
InChIInChI=1S/C22H26F3NO/c1-20(2)16-21(12-14-27-20,17-7-4-3-5-8-17)11-13-26-19-10-6-9-18(15-19)22(23,24)25/h3-10,15,26H,11-14,16H2,1-2H3
InChIKeyKRCDEFBEGWTXIB-UHFFFAOYSA-N
MW377.45 g/mol
LogP6.03
Rot. Bonds5

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline (PubChem CID 53388038) has the molecular formula C22H26F3NO and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline
PubChem CID53388038
Molecular FormulaC22H26F3NO
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCC1(C)CC(CCNc2cccc(C(F)(F)F)c2)(c2ccccc2)CCO1
InChIInChI=1S/C22H26F3NO/c1-20(2)16-21(12-14-27-20,17-7-4-3-5-8-17)11-13-26-19-10-6-9-18(15-19)22(23,24)25/h3-10,15,26H,11-14,16H2,1-2H3
InChIKeyKRCDEFBEGWTXIB-UHFFFAOYSA-N
XLogP6.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline (CID 53388038) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline is CC1(C)CC(CCNc2cccc(C(F)(F)F)c2)(c2ccccc2)CCO1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is KRCDEFBEGWTXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO/c1-20(2)16-21(12-14-27-20,17-7-4-3-5-8-17)11-13-26-19-10-6-9-18(15-19)22(23,24)25/h3-10,15,26H,11-14,16H2,1-2H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline has a molecular weight of 377.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 53388038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).