2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol

C26H31ClFNO2 — CID 143010756

IUPAC2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol
SMILESCO.OCCN(CC[C@@H](Cc1c(F)cccc1Cl)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27ClFNO.CH4O/c26-24-12-7-13-25(27)23(24)18-22(21-10-5-2-6-11-21)14-15-28(16-17-29)19-20-8-3-1-4-9-20;1-2/h1-13,22,29H,14-19H2;2H,1H3/t22-;/m0./s1
InChIKeyBFTJTSCZTPLWPJ-FTBISJDPSA-N
MW443.99 g/mol
LogP5.30
Rot. Bonds10

About 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol

2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol (PubChem CID 143010756) has the molecular formula C26H31ClFNO2 and a molecular weight of 443.99 g/mol. Its IUPAC name is 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol.

Molecular Properties

Compound Name2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol
PubChem CID143010756
Molecular FormulaC26H31ClFNO2
Molecular Weight443.99 g/mol
Exact Mass443.20
IUPAC Name2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol
SMILESCO.OCCN(CC[C@@H](Cc1c(F)cccc1Cl)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27ClFNO.CH4O/c26-24-12-7-13-25(27)23(24)18-22(21-10-5-2-6-11-21)14-15-28(16-17-29)19-20-8-3-1-4-9-20;1-2/h1-13,22,29H,14-19H2;2H,1H3/t22-;/m0./s1
InChIKeyBFTJTSCZTPLWPJ-FTBISJDPSA-N
XLogP5.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.99
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[(2,6-dichlorophenyl)methyl]amino]ethanol
CID 6456340
2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol
CID 142864958
2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol
CID 143010826
2-[benzyl-[(3-chloro-2-fluorophenyl)methyl]amino]ethanol
CID 103881517
3-(2-chloro-6-fluorophenyl)-2-(3-chlorophenyl)propan-1-ol
CID 79443459
2-[3-bromo-2-(4-chlorophenyl)propyl]-1-chloro-3-fluorobenzene
CID 79435659
1-chloro-2-(3-chloro-2-methyl-3-phenylpropyl)-3-fluorobenzene
CID 113460186
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
2-[(2-chloro-6-fluorophenyl)methyl-pentan-3-ylamino]ethanol
CID 62016261
2-[(2-chloro-6-fluorophenyl)methyl-prop-2-enylamino]ethanol
CID 115631698
4-(2-chloro-6-fluorophenyl)-N-ethyl-2-phenylbutan-1-amine
CID 81027454
2-[benzyl(2-fluoroethyl)amino]ethanol
CID 80601443

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol?
The IUPAC name of 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol (CID 143010756) is 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol.
What is the SMILES notation for 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol?
The canonical SMILES for 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol is CO.OCCN(CC[C@@H](Cc1c(F)cccc1Cl)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol?
The InChIKey is BFTJTSCZTPLWPJ-FTBISJDPSA-N. The full InChI is InChI=1S/C25H27ClFNO.CH4O/c26-24-12-7-13-25(27)23(24)18-22(21-10-5-2-6-11-21)14-15-28(16-17-29)19-20-8-3-1-4-9-20;1-2/h1-13,22,29H,14-19H2;2H,1H3/t22-;/m0./s1.
What are the key properties of 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol?
2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol has a molecular weight of 443.99 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(3R)-4-(2-chloro-6-fluorophenyl)-3-phenylbutyl]amino]ethanol;methanol is sourced from PubChem (CID 143010756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).