2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane

C27H28F5NO2S — CID 168914643

IUPAC2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane
SMILESCC.Fc1ccc(C(c2ccc(F)cc2)C2CC(NSc3ccc(OC(F)(F)F)cc3)CCO2)cc1
InChIInChI=1S/C25H22F5NO2S.C2H6/c26-18-5-1-16(2-6-18)24(17-3-7-19(27)8-4-17)23-15-20(13-14-32-23)31-34-22-11-9-21(10-12-22)33-25(28,29)30;1-2/h1-12,20,23-24,31H,13-15H2;1-2H3
InChIKeyAOAPYPWGCKFUHQ-UHFFFAOYSA-N
MW525.58 g/mol
LogP7.87
Rot. Bonds7

About 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane

2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane (PubChem CID 168914643) has the molecular formula C27H28F5NO2S and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane
PubChem CID168914643
Molecular FormulaC27H28F5NO2S
Molecular Weight525.58 g/mol
Exact Mass525.18
IUPAC Name2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane
SMILESCC.Fc1ccc(C(c2ccc(F)cc2)C2CC(NSc3ccc(OC(F)(F)F)cc3)CCO2)cc1
InChIInChI=1S/C25H22F5NO2S.C2H6/c26-18-5-1-16(2-6-18)24(17-3-7-19(27)8-4-17)23-15-20(13-14-32-23)31-34-22-11-9-21(10-12-22)33-25(28,29)30;1-2/h1-12,20,23-24,31H,13-15H2;1-2H3
InChIKeyAOAPYPWGCKFUHQ-UHFFFAOYSA-N
XLogP7.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480855
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine
CID 167480879
N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline
CID 166755879
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolan-3-amine
CID 80716691
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]cyclopentanamine
CID 43190434
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]azetidin-3-amine
CID 68593383
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 144678762
(1R)-1-cyclopentyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]ethanamine
CID 81389755
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 63422574
1-(2-methylbutylsulfanyl)-4-(trifluoromethoxy)benzene
CID 142421289
2-[bis(4-fluorophenyl)methyl]oxane;ethenethiol
CID 167480861

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane (CID 168914643) is 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane is CC.Fc1ccc(C(c2ccc(F)cc2)C2CC(NSc3ccc(OC(F)(F)F)cc3)CCO2)cc1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane?
The InChIKey is AOAPYPWGCKFUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5NO2S.C2H6/c26-18-5-1-16(2-6-18)24(17-3-7-19(27)8-4-17)23-15-20(13-14-32-23)31-34-22-11-9-21(10-12-22)33-25(28,29)30;1-2/h1-12,20,23-24,31H,13-15H2;1-2H3.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane?
2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane has a molecular weight of 525.58 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane is sourced from PubChem (CID 168914643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).