1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile

C14H16F2N2 — CID 115245356

IUPAC1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
SMILESCN(Cc1cc(F)ccc1F)CC1(C#N)CCC1
InChIInChI=1S/C14H16F2N2/c1-18(10-14(9-17)5-2-6-14)8-11-7-12(15)3-4-13(11)16/h3-4,7H,2,5-6,8,10H2,1H3
InChIKeyYUNSDSQAUFBPCZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.09
Rot. Bonds4

About 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile

1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile (PubChem CID 115245356) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
PubChem CID115245356
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
SMILESCN(Cc1cc(F)ccc1F)CC1(C#N)CCC1
InChIInChI=1S/C14H16F2N2/c1-18(10-14(9-17)5-2-6-14)8-11-7-12(15)3-4-13(11)16/h3-4,7H,2,5-6,8,10H2,1H3
InChIKeyYUNSDSQAUFBPCZ-UHFFFAOYSA-N
XLogP3.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 115245867
1-[[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242579
1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242382
3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 55148841
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65376601
1-[(2,5-difluorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65392862
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425034
4-fluoro-2-[[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]methyl]phenol
CID 56720245
1-[[methyl(thiophen-2-ylmethyl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242334
1-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 115183542
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
3-[[(4-chlorophenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248060

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile (CID 115245356) is 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile is CN(Cc1cc(F)ccc1F)CC1(C#N)CCC1.
What is the InChIKey of 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile?
The InChIKey is YUNSDSQAUFBPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2/c1-18(10-14(9-17)5-2-6-14)8-11-7-12(15)3-4-13(11)16/h3-4,7H,2,5-6,8,10H2,1H3.
What are the key properties of 1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile?
1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile has a molecular weight of 250.29 g/mol, XLogP of 3.09, 4 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-methylamino]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).