1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane

C13H18F2N2 — CID 2845208

IUPAC1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C13H18F2N2/c1-16-5-2-6-17(8-7-16)10-11-9-12(14)3-4-13(11)15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyJPCMETKSOQOZJK-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.10
Rot. Bonds2

About 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane

1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 2845208) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID2845208
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C13H18F2N2/c1-16-5-2-6-17(8-7-16)10-11-9-12(14)3-4-13(11)15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyJPCMETKSOQOZJK-UHFFFAOYSA-N
XLogP2.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl triethylammonium chloride
CID 66133
1-Benzyl-4-methyl-piperazine
CID 763557
1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-
CID 66029
Benzyltrimethylammonium
CID 5964
Benzyltriethylammonium
CID 17208
{4-[(4-Methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
CID 18525875
N-Allyl-N-methylbenzylamine
CID 3542547
(2-Aminoethyl)(benzyl)methylamine
CID 3014812
Benzenemethanamine, N,N-diethyl-
CID 61211
N-Benzyl-N,N'-dimethylethylenediamine
CID 66016
1-[(4-Fluorophenyl)methyl]-4-methylpiperazine
CID 765182
N,N'-Ethylenebis(N-methylbenzylamine)
CID 66017

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane (CID 2845208) is 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane is CN1CCCN(Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is JPCMETKSOQOZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-16-5-2-6-17(8-7-16)10-11-9-12(14)3-4-13(11)15/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane?
1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 240.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 2845208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).