N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine

C17H16ClF2N — CID 107476925

IUPACN-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine
SMILESCc1ccc(CNC2CC2)cc1-c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H16ClF2N/c1-10-2-3-11(9-21-12-4-5-12)6-13(10)14-7-16(19)17(20)8-15(14)18/h2-3,6-8,12,21H,4-5,9H2,1H3
InChIKeyPAVJBYHBRYUORZ-UHFFFAOYSA-N
MW307.77 g/mol
LogP4.85
Rot. Bonds4

About N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine

N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine (PubChem CID 107476925) has the molecular formula C17H16ClF2N and a molecular weight of 307.77 g/mol. Its IUPAC name is N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine
PubChem CID107476925
Molecular FormulaC17H16ClF2N
Molecular Weight307.77 g/mol
Exact Mass307.09
IUPAC NameN-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine
SMILESCc1ccc(CNC2CC2)cc1-c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H16ClF2N/c1-10-2-3-11(9-21-12-4-5-12)6-13(10)14-7-16(19)17(20)8-15(14)18/h2-3,6-8,12,21H,4-5,9H2,1H3
InChIKeyPAVJBYHBRYUORZ-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 115484355
N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine
CID 81441214
N-[[3-(2,6-difluoro-3-methylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 82803405
N-[[4-(2,5-dichlorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481414
N-[[4-(3-fluoro-4-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 115502482
N-[[3-(3-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]cyclopropanamine
CID 105407336
N-[(3-chloro-4-methylphenyl)methyl]cyclohexanamine
CID 63195272
N-[[4-(4-fluoro-2-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481803
N-[[4-(2-fluorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66480229
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 63476637
N-[[4-(2,4-difluoro-5-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 79735800
N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160769

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine (CID 107476925) is N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine is Cc1ccc(CNC2CC2)cc1-c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine?
The InChIKey is PAVJBYHBRYUORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N/c1-10-2-3-11(9-21-12-4-5-12)6-13(10)14-7-16(19)17(20)8-15(14)18/h2-3,6-8,12,21H,4-5,9H2,1H3.
What are the key properties of N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine?
N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine has a molecular weight of 307.77 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 107476925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).