2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol

C22H25F6NO3 — CID 141226108

IUPAC2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol
SMILESNc1cc(CCC(CO)CO)cc(C(F)(F)F)c1OCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F6NO3/c23-21(24,25)17-5-1-3-14(9-17)4-2-8-32-20-18(22(26,27)28)10-15(11-19(20)29)6-7-16(12-30)13-31/h1,3,5,9-11,16,30-31H,2,4,6-8,12-13,29H2
InChIKeyGHBSBJDBCKQQIC-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.85
Rot. Bonds10

About 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol

2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol (PubChem CID 141226108) has the molecular formula C22H25F6NO3 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol
PubChem CID141226108
Molecular FormulaC22H25F6NO3
Molecular Weight465.43 g/mol
Exact Mass465.17
IUPAC Name2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol
SMILESNc1cc(CCC(CO)CO)cc(C(F)(F)F)c1OCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F6NO3/c23-21(24,25)17-5-1-3-14(9-17)4-2-8-32-20-18(22(26,27)28)10-15(11-19(20)29)6-7-16(12-30)13-31/h1,3,5,9-11,16,30-31H,2,4,6-8,12-13,29H2
InChIKeyGHBSBJDBCKQQIC-UHFFFAOYSA-N
XLogP4.85
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-5-[3-(trifluoromethyl)phenyl]pentan-1-ol;hydrochloride
CID 174355775
2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761511
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
1-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)phenyl]pentoxy]benzene
CID 141200659
2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 143622472
2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-ol
CID 66058572
1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
CID 64665255
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
CID 64506557
dihydroxy-methoxy-[3-[3-(trifluoromethyl)phenyl]propyl]silane
CID 90173460
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 55134975
3-[3-(trifluoromethyl)phenyl]propylsilyloxymethanediol
CID 162546346

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol (CID 141226108) is 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol is Nc1cc(CCC(CO)CO)cc(C(F)(F)F)c1OCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol?
The InChIKey is GHBSBJDBCKQQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6NO3/c23-21(24,25)17-5-1-3-14(9-17)4-2-8-32-20-18(22(26,27)28)10-15(11-19(20)29)6-7-16(12-30)13-31/h1,3,5,9-11,16,30-31H,2,4,6-8,12-13,29H2.
What are the key properties of 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol?
2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol has a molecular weight of 465.43 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-amino-5-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 141226108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).