N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline

C24H21F5N2O2S — CID 166755879

IUPACN-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline
SMILESFc1ccc(C(c2ccc(F)cc2)C2CN(SNc3ccc(OC(F)(F)F)cc3)CCO2)cc1
InChIInChI=1S/C24H21F5N2O2S/c25-18-5-1-16(2-6-18)23(17-3-7-19(26)8-4-17)22-15-31(13-14-32-22)34-30-20-9-11-21(12-10-20)33-24(27,28)29/h1-12,22-23,30H,13-15H2
InChIKeyOACPQZJRMPXOKG-UHFFFAOYSA-N
MW496.50 g/mol
LogP6.37
Rot. Bonds7

About N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline

N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline (PubChem CID 166755879) has the molecular formula C24H21F5N2O2S and a molecular weight of 496.50 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline
PubChem CID166755879
Molecular FormulaC24H21F5N2O2S
Molecular Weight496.50 g/mol
Exact Mass496.12
IUPAC NameN-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline
SMILESFc1ccc(C(c2ccc(F)cc2)C2CN(SNc3ccc(OC(F)(F)F)cc3)CCO2)cc1
InChIInChI=1S/C24H21F5N2O2S/c25-18-5-1-16(2-6-18)23(17-3-7-19(26)8-4-17)22-15-31(13-14-32-22)34-30-20-9-11-21(12-10-20)33-24(27,28)29/h1-12,22-23,30H,13-15H2
InChIKeyOACPQZJRMPXOKG-UHFFFAOYSA-N
XLogP6.37
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane
CID 168914643
N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480855
1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
CID 87275446
3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
CID 174063897
N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline
CID 166755866
2-[bis(4-fluorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-sulfonamide
CID 166747889
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]azetidin-3-amine
CID 68593383
(1S)-2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 98758883
(1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 100842396
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolan-3-amine
CID 80716691

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline (CID 166755879) is N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline is Fc1ccc(C(c2ccc(F)cc2)C2CN(SNc3ccc(OC(F)(F)F)cc3)CCO2)cc1.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline?
The InChIKey is OACPQZJRMPXOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O2S/c25-18-5-1-16(2-6-18)23(17-3-7-19(26)8-4-17)22-15-31(13-14-32-22)34-30-20-9-11-21(12-10-20)33-24(27,28)29/h1-12,22-23,30H,13-15H2.
What are the key properties of N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline?
N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline has a molecular weight of 496.50 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 166755879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).