1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine

C13H20ClFN2 — CID 103040194

IUPAC1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
SMILESCN(C)C(C)(C)C(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-13(2,17(3)4)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,12H,8,16H2,1-4H3
InChIKeyOZMZGWHBZIKKDR-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.69
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine

1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine (PubChem CID 103040194) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
PubChem CID103040194
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
SMILESCN(C)C(C)(C)C(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-13(2,17(3)4)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,12H,8,16H2,1-4H3
InChIKeyOZMZGWHBZIKKDR-UHFFFAOYSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053276
1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 103040222
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 103040033
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 103042919
1-(3,4-dichlorophenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
CID 79054154
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine
CID 175532246
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 103040217
3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline
CID 103043235
1-(3-chloro-4-fluorophenyl)pentan-2-amine
CID 103039784
[1-(3-chloro-4-fluorophenyl)-3-methyl-3-phenylbutan-2-yl]hydrazine
CID 103043854

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine (CID 103040194) is 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine is CN(C)C(C)(C)C(N)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine?
The InChIKey is OZMZGWHBZIKKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-13(2,17(3)4)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,12H,8,16H2,1-4H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine?
1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine is sourced from PubChem (CID 103040194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).