N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine

C18H19ClFN — CID 81441214

IUPACN-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine
SMILESCc1cc(-c2ccc(CNC3CC3)cc2F)c(C)cc1Cl
InChIInChI=1S/C18H19ClFN/c1-11-8-17(19)12(2)7-16(11)15-6-3-13(9-18(15)20)10-21-14-4-5-14/h3,6-9,14,21H,4-5,10H2,1-2H3
InChIKeyYXAQPZZAAYILCI-UHFFFAOYSA-N
MW303.81 g/mol
LogP5.01
Rot. Bonds4

About N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine

N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine (PubChem CID 81441214) has the molecular formula C18H19ClFN and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine
PubChem CID81441214
Molecular FormulaC18H19ClFN
Molecular Weight303.81 g/mol
Exact Mass303.12
IUPAC NameN-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine
SMILESCc1cc(-c2ccc(CNC3CC3)cc2F)c(C)cc1Cl
InChIInChI=1S/C18H19ClFN/c1-11-8-17(19)12(2)7-16(11)15-6-3-13(9-18(15)20)10-21-14-4-5-14/h3,6-9,14,21H,4-5,10H2,1-2H3
InChIKeyYXAQPZZAAYILCI-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.81
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 115484355
N-[[4-(2,4-difluoro-5-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 79735800
N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine
CID 107476925
N-[[4-(2-fluorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66480229
[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methanamine
CID 81441213
N-[[3-fluoro-4-(3-fluoro-2-methylphenyl)phenyl]methyl]cyclopropanamine
CID 115502872
N-[[4-(2,5-dichlorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481414
N-[[3-fluoro-4-(3-methyl-4-pyridinyl)phenyl]methyl]cyclopropanamine
CID 81448066
N-[[4-(4-fluoro-2-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481803
N-[[3-fluoro-4-(3-methylthiophen-2-yl)phenyl]methyl]cyclopropanamine
CID 81447660
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]cyclopropanamine
CID 81447955
N-[[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 115502482

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine (CID 81441214) is N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine is Cc1cc(-c2ccc(CNC3CC3)cc2F)c(C)cc1Cl.
What is the InChIKey of N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine?
The InChIKey is YXAQPZZAAYILCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN/c1-11-8-17(19)12(2)7-16(11)15-6-3-13(9-18(15)20)10-21-14-4-5-14/h3,6-9,14,21H,4-5,10H2,1-2H3.
What are the key properties of N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine?
N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine has a molecular weight of 303.81 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81441214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).