1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol

C16H23F2NO2 — CID 60763044

IUPAC1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol
SMILESOC(CNCC1(O)CCCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H23F2NO2/c17-13-6-5-12(9-14(13)18)15(20)10-19-11-16(21)7-3-1-2-4-8-16/h5-6,9,15,19-21H,1-4,7-8,10-11H2
InChIKeyOHLNPEUMQOAVPV-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.67
Rot. Bonds5

About 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol

1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol (PubChem CID 60763044) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol
PubChem CID60763044
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol
SMILESOC(CNCC1(O)CCCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H23F2NO2/c17-13-6-5-12(9-14(13)18)15(20)10-19-11-16(21)7-3-1-2-4-8-16/h5-6,9,15,19-21H,1-4,7-8,10-11H2
InChIKeyOHLNPEUMQOAVPV-UHFFFAOYSA-N
XLogP2.67
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 65109009
1-(3,4-difluorophenyl)-2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethanol
CID 114756441
1-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentan-1-ol
CID 65108673
(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
CID 95972210
1-(3,4-difluorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60903531
1-(3,4-difluorophenyl)-2-[(3-methoxyoxolan-3-yl)methylamino]ethanol
CID 104760733
2-(2-cyclopentylethylamino)-1-(3,4-difluorophenyl)ethanol
CID 54932887
3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol
CID 66006149
1-(4-fluorophenyl)-2-[(1-methylcyclopentyl)methylamino]ethanol
CID 63821700
1-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152523
N-[1-(3,4-difluorophenyl)ethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111432741
2-(1-cyclohexylpropylamino)-1-(3,4-difluorophenyl)ethanol
CID 62406830

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol (CID 60763044) is 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol is OC(CNCC1(O)CCCCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol?
The InChIKey is OHLNPEUMQOAVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c17-13-6-5-12(9-14(13)18)15(20)10-19-11-16(21)7-3-1-2-4-8-16/h5-6,9,15,19-21H,1-4,7-8,10-11H2.
What are the key properties of 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol?
1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol has a molecular weight of 299.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 60763044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).