1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile

C13H14ClFN2 — CID 116958109

IUPAC1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
SMILESCNC(c1cc(F)c(C)cc1Cl)C1(C#N)CC1
InChIInChI=1S/C13H14ClFN2/c1-8-5-10(14)9(6-11(8)15)12(17-2)13(7-16)3-4-13/h5-6,12,17H,3-4H2,1-2H3
InChIKeyFVZRLXHEZBHRJQ-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.35
Rot. Bonds3

About 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile

1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile (PubChem CID 116958109) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
PubChem CID116958109
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
SMILESCNC(c1cc(F)c(C)cc1Cl)C1(C#N)CC1
InChIInChI=1S/C13H14ClFN2/c1-8-5-10(14)9(6-11(8)15)12(17-2)13(7-16)3-4-13/h5-6,12,17H,3-4H2,1-2H3
InChIKeyFVZRLXHEZBHRJQ-UHFFFAOYSA-N
XLogP3.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958028
1-[(3,4-dichlorophenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958075
1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116957991
(1-aminocyclopropyl)-(2-chloro-5-fluoro-4-methylphenyl)methanol
CID 116836252
1-(2-chloro-4,5-difluorophenyl)-1-(1-ethylcyclopentyl)-N-methylmethanamine
CID 107476268
1-(2-chloro-5-fluoro-4-methylphenyl)-N'-cyclopropyl-N-methylethane-1,2-diamine
CID 116950698
1-(2-chloro-4-fluoro-5-methylphenyl)-1-cyclopropyl-N-methylmethanamine
CID 81045986
N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide
CID 115184615
2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913770
2-amino-2-(2-chloro-5-fluoro-4-methylphenyl)-N'-methylacetohydrazide
CID 116849471
1-[methylamino-(3-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116958707
1-(2-chloro-4-fluoro-5-methylphenyl)-1-cyclobutyl-N-methylmethanamine
CID 81045832

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile (CID 116958109) is 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile is CNC(c1cc(F)c(C)cc1Cl)C1(C#N)CC1.
What is the InChIKey of 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile?
The InChIKey is FVZRLXHEZBHRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-8-5-10(14)9(6-11(8)15)12(17-2)13(7-16)3-4-13/h5-6,12,17H,3-4H2,1-2H3.
What are the key properties of 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile?
1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile has a molecular weight of 252.72 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116958109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).