2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol

C14H20F2N2O — CID 105407826

IUPAC2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H20F2N2O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11H2
InChIKeyYJNCDPBHVWPSCV-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.46
Rot. Bonds4

About 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol

2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 105407826) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
PubChem CID105407826
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H20F2N2O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11H2
InChIKeyYJNCDPBHVWPSCV-UHFFFAOYSA-N
XLogP1.46
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214059
2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214075
2-[4-[(2-hydrazinyl-4-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107226403
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanol
CID 2057631
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
2-[4-[(3-amino-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107347588
2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 80695797
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 780027
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 59242663
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol (CID 105407826) is 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is YJNCDPBHVWPSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11H2.
What are the key properties of 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 270.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 105407826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).