2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol

C15H23FN2O — CID 111102980

IUPAC2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol
SMILESCCN1CCCN(CC(O)c2ccccc2F)CC1
InChIInChI=1S/C15H23FN2O/c1-2-17-8-5-9-18(11-10-17)12-15(19)13-6-3-4-7-14(13)16/h3-4,6-7,15,19H,2,5,8-12H2,1H3
InChIKeyYYBROFRYAAWITF-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.89
Rot. Bonds4

About 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol

2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol (PubChem CID 111102980) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol
PubChem CID111102980
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol
SMILESCCN1CCCN(CC(O)c2ccccc2F)CC1
InChIInChI=1S/C15H23FN2O/c1-2-17-8-5-9-18(11-10-17)12-15(19)13-6-3-4-7-14(13)16/h3-4,6-7,15,19H,2,5,8-12H2,1H3
InChIKeyYYBROFRYAAWITF-UHFFFAOYSA-N
XLogP1.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aziridin-1-yl)-1-(2-fluorophenyl)ethanol
CID 82125307
(1S)-1-(2-fluorophenyl)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanol
CID 34179618
(1R)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-1-phenylethanol
CID 95319125
ethyl 4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 110887601
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 103619777
2-[4-(cyclohexylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 110908424
(1R)-1-(2-fluorophenyl)-2-[(3R)-3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanol
CID 97326203
4-[2-(2-fluorophenyl)-2-hydroxyethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110889743
(1S)-1-(2-fluorophenyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanol
CID 34187761
1-(2-fluorophenyl)-2-(3-propylpyrrolidin-1-yl)ethanol
CID 113246642
(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 34192750
N-[1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]propanamide
CID 110911087

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol?
The IUPAC name of 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol (CID 111102980) is 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol?
The canonical SMILES for 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol is CCN1CCCN(CC(O)c2ccccc2F)CC1.
What is the InChIKey of 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol?
The InChIKey is YYBROFRYAAWITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-2-17-8-5-9-18(11-10-17)12-15(19)13-6-3-4-7-14(13)16/h3-4,6-7,15,19H,2,5,8-12H2,1H3.
What are the key properties of 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol?
2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol has a molecular weight of 266.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 111102980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).