N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine

C13H19ClFN — CID 115621691

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
SMILESCCCC(C)(C)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFN/c1-4-7-13(2,3)16-9-10-5-6-11(14)12(15)8-10/h5-6,8,16H,4,7,9H2,1-3H3
InChIKeyKZJWXZBAFKJUDK-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.15
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine

N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine (PubChem CID 115621691) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
PubChem CID115621691
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
SMILESCCCC(C)(C)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFN/c1-4-7-13(2,3)16-9-10-5-6-11(14)12(15)8-10/h5-6,8,16H,4,7,9H2,1-3H3
InChIKeyKZJWXZBAFKJUDK-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 111469040
2-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]propan-2-amine
CID 63447083
2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 75355894
N-[(3,4-dimethoxyphenyl)methyl]-2-methylpentan-2-amine
CID 113234422
2-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131945
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140482
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentanoic acid
CID 107883005
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine
CID 107987670
2-chloro-N-[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]acetamide
CID 23109639
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 115702691

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine (CID 115621691) is N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine is CCCC(C)(C)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine?
The InChIKey is KZJWXZBAFKJUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-4-7-13(2,3)16-9-10-5-6-11(14)12(15)8-10/h5-6,8,16H,4,7,9H2,1-3H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine has a molecular weight of 243.75 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine is sourced from PubChem (CID 115621691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).