1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol

C17H18F2INO — CID 142241998

IUPAC1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol
SMILESCCC(O)C(NCc1cccc(I)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H18F2INO/c1-2-16(22)17(12-7-13(18)9-14(19)8-12)21-10-11-4-3-5-15(20)6-11/h3-9,16-17,21-22H,2,10H2,1H3
InChIKeyAUPWBZLXHGEDJY-UHFFFAOYSA-N
MW417.24 g/mol
LogP4.17
Rot. Bonds6

About 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol

1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol (PubChem CID 142241998) has the molecular formula C17H18F2INO and a molecular weight of 417.24 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol
PubChem CID142241998
Molecular FormulaC17H18F2INO
Molecular Weight417.24 g/mol
Exact Mass417.04
IUPAC Name1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol
SMILESCCC(O)C(NCc1cccc(I)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H18F2INO/c1-2-16(22)17(12-7-13(18)9-14(19)8-12)21-10-11-4-3-5-15(20)6-11/h3-9,16-17,21-22H,2,10H2,1H3
InChIKeyAUPWBZLXHGEDJY-UHFFFAOYSA-N
XLogP4.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methylamino]propan-1-ol
CID 90777297
1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride
CID 159820539
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide
CID 68609331
(2R)-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 28723169
(3,5-difluorophenyl)-(3-iodophenyl)methanol
CID 115793177
(1R)-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
CID 28970329
N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 10290084
2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol
CID 141141855
2-[(3-iodophenyl)methylamino]-N-methylpropanamide
CID 20823789
N-[(3-fluorophenyl)methyl]-3-iodoaniline
CID 28879212
(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
CID 122037416
N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900017

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol?
The IUPAC name of 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol (CID 142241998) is 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol.
What is the SMILES notation for 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol?
The canonical SMILES for 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol is CCC(O)C(NCc1cccc(I)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol?
The InChIKey is AUPWBZLXHGEDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2INO/c1-2-16(22)17(12-7-13(18)9-14(19)8-12)21-10-11-4-3-5-15(20)6-11/h3-9,16-17,21-22H,2,10H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol?
1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol has a molecular weight of 417.24 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 142241998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).