1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile

C14H16ClFN2 — CID 115245218

IUPAC1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCc1cc(Cl)c(N(C)CC2(C#N)CCC2)cc1F
InChIInChI=1S/C14H16ClFN2/c1-10-6-11(15)13(7-12(10)16)18(2)9-14(8-17)4-3-5-14/h6-7H,3-5,9H2,1-2H3
InChIKeyJXJIDDWYQAQKAU-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.92
Rot. Bonds3

About 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile

1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile (PubChem CID 115245218) has the molecular formula C14H16ClFN2 and a molecular weight of 266.75 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile
PubChem CID115245218
Molecular FormulaC14H16ClFN2
Molecular Weight266.75 g/mol
Exact Mass266.10
IUPAC Name1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCc1cc(Cl)c(N(C)CC2(C#N)CCC2)cc1F
InChIInChI=1S/C14H16ClFN2/c1-10-6-11(15)13(7-12(10)16)18(2)9-14(8-17)4-3-5-14/h6-7H,3-5,9H2,1-2H3
InChIKeyJXJIDDWYQAQKAU-UHFFFAOYSA-N
XLogP3.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245166
1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242056
1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245139
1-[(2-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245198
N-(2-chloro-5-fluoro-4-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166166
1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245356
3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 115135295
3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247835
1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242181
4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 115218595
1-[[methyl-(3-methylthiophen-2-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242191
1-[(4-methoxy-N,3,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242171

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile (CID 115245218) is 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile is Cc1cc(Cl)c(N(C)CC2(C#N)CCC2)cc1F.
What is the InChIKey of 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is JXJIDDWYQAQKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2/c1-10-6-11(15)13(7-12(10)16)18(2)9-14(8-17)4-3-5-14/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile?
1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 266.75 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).