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

2-(octan-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 63491374
1-(3-bromophenyl)-2-(heptan-2-ylamino)ethanol
CID 60734300
2-(nonan-2-ylamino)-1-phenylethanol
CID 43499169
2-(heptan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60980974
(1R)-1-(4-fluorophenyl)-2-[[(2R)-pentan-2-yl]amino]ethanol
CID 138488448
1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
CID 86262840
1-(3-bromophenyl)-2-(hexan-2-ylamino)ethanol
CID 55050060
1-(3,4-difluorophenyl)-2-(1-thiophen-2-ylpropan-2-ylamino)ethanol
CID 63292341
1-(3,4-difluorophenyl)-2-(1-thiophen-3-ylpropan-2-ylamino)ethanol
CID 61221529
N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
CID 43177678
(1R)-1-(3,4-difluorophenyl)propan-1-ol
CID 58995112
(1R)-1-(3,4-difluorophenyl)propan-1-ol;(1S)-1-(3,4-difluorophenyl)propan-1-ol
CID 159931966

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).