1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol

C15H23F2NO — CID 60980975

IUPAC1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol
SMILESCCCCCC(C)NCC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NO/c1-3-4-5-6-11(2)18-10-15(19)12-7-8-13(16)14(17)9-12/h7-9,11,15,18-19H,3-6,10H2,1-2H3
InChIKeySXKXWQQERZTJBS-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.56
Rot. Bonds8

About 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol

1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol (PubChem CID 60980975) has the molecular formula C15H23F2NO and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol
PubChem CID60980975
Molecular FormulaC15H23F2NO
Molecular Weight271.35 g/mol
Exact Mass271.17
IUPAC Name1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol
SMILESCCCCCC(C)NCC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NO/c1-3-4-5-6-11(2)18-10-15(19)12-7-8-13(16)14(17)9-12/h7-9,11,15,18-19H,3-6,10H2,1-2H3
InChIKeySXKXWQQERZTJBS-UHFFFAOYSA-N
XLogP3.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pseudoephedrine
CID 7028
Ephedrine
CID 9294
Phenylpropanolamine
CID 10297
Ephedrine Hydrochloride
CID 65326
Cathine
CID 441457
Phenylethanolamine
CID 1000
Pseudoephedrine Hydrochloride
CID 9581
Ephedrine Sulfate
CID 5359318
Tulobuterol
CID 5606
Phenylpropanolamine Hydrochloride
CID 62943
N-Methylephedrine
CID 4374
DL-Ephedrine
CID 5032

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol (CID 60980975) is 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol is CCCCCC(C)NCC(O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol?
The InChIKey is SXKXWQQERZTJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO/c1-3-4-5-6-11(2)18-10-15(19)12-7-8-13(16)14(17)9-12/h7-9,11,15,18-19H,3-6,10H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol?
1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol has a molecular weight of 271.35 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(heptan-2-ylamino)ethanol is sourced from PubChem (CID 60980975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).