N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine

C13H20ClFN2 — CID 112652851

IUPACN'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(Cc1cccc(F)c1Cl)CC(C)(C)CN
InChIInChI=1S/C13H20ClFN2/c1-13(2,8-16)9-17(3)7-10-5-4-6-11(15)12(10)14/h4-6H,7-9,16H2,1-3H3
InChIKeySEOACBZQNHFAPV-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.90
Rot. Bonds5

About N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine

N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 112652851) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
PubChem CID112652851
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(Cc1cccc(F)c1Cl)CC(C)(C)CN
InChIInChI=1S/C13H20ClFN2/c1-13(2,8-16)9-17(3)7-10-5-4-6-11(15)12(10)14/h4-6H,7-9,16H2,1-3H3
InChIKeySEOACBZQNHFAPV-UHFFFAOYSA-N
XLogP2.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2-chlorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928722
N'-[(4-chloro-2-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 120842834
N'-[(2,6-dichlorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645596
N'-[(2,4-difluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645329
N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 117045150
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
3-[(2-fluorophenyl)methyl-methylamino]-2,2-dimethylpropan-1-ol
CID 62264784
N'-[(2-fluorophenyl)methyl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 62260499
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine
CID 62262842
2-[(2-chloro-3-fluorophenyl)methyl]-1,1-dimethylhydrazine
CID 112652223
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928986
N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652530

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine (CID 112652851) is N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine is CN(Cc1cccc(F)c1Cl)CC(C)(C)CN.
What is the InChIKey of N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is SEOACBZQNHFAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-13(2,8-16)9-17(3)7-10-5-4-6-11(15)12(10)14/h4-6H,7-9,16H2,1-3H3.
What are the key properties of N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 112652851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).