(4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

C16H24F2N2O — CID 95724527

IUPAC(4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCN(C)C[C@]1(O)CCCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C16H24F2N2O/c1-19(2)12-16(21)7-4-9-20(10-8-16)11-13-14(17)5-3-6-15(13)18/h3,5-6,21H,4,7-12H2,1-2H3/t16-/m0/s1
InChIKeyKZQOZFBXCFLOKB-INIZCTEOSA-N
MW298.38 g/mol
LogP2.24
Rot. Bonds4

About (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

(4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol (PubChem CID 95724527) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
PubChem CID95724527
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCN(C)C[C@]1(O)CCCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C16H24F2N2O/c1-19(2)12-16(21)7-4-9-20(10-8-16)11-13-14(17)5-3-6-15(13)18/h3,5-6,21H,4,7-12H2,1-2H3/t16-/m0/s1
InChIKeyKZQOZFBXCFLOKB-INIZCTEOSA-N
XLogP2.24
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 15283107
US10689398, Example 86
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CID 782514
2-[(2,4-Difluorophenyl)methyl-propylamino]ethanol
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2-[(2,6-Difluorobenzyl)(propyl)amino]ethanol
CID 3765365
1-Ethyl-3-[[(2-fluorophenyl)methylamino]methyl]piperidin-3-ol
CID 56730047
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CID 70727854
1-Ethyl-3-[[(2-fluorophenyl)methyl-methylamino]methyl]piperidin-3-ol
CID 71683459
(3R,4R)-1-(2,3-difluorobenzyl)-4-methyl-3-(1-pyrrolidinyl)hexahydro-4-pyridinol
CID 87053313
1-[(2,5-Difluorophenyl)methyl]-4-methyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 156602374
1-[(2,3-Difluorophenyl)methyl]-4-methyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 156602381
(3R)-1-benzyl-3-(difluoromethyl)pyrrolidin-3-ol
CID 134848788

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The IUPAC name of (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol (CID 95724527) is (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol.
What is the SMILES notation for (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The canonical SMILES for (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol is CN(C)C[C@]1(O)CCCN(Cc2c(F)cccc2F)CC1.
What is the InChIKey of (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The InChIKey is KZQOZFBXCFLOKB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-19(2)12-16(21)7-4-9-20(10-8-16)11-13-14(17)5-3-6-15(13)18/h3,5-6,21H,4,7-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
(4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol has a molecular weight of 298.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol is sourced from PubChem (CID 95724527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).