2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine

C13H20ClFN2 — CID 113267779

IUPAC2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(CN)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H20ClFN2/c1-9(2)13(3,8-16)17-7-10-11(14)5-4-6-12(10)15/h4-6,9,17H,7-8,16H2,1-3H3
InChIKeyQLKRWBFTVGBFHD-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.94
Rot. Bonds5

About 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine

2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine (PubChem CID 113267779) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine
PubChem CID113267779
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(CN)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H20ClFN2/c1-9(2)13(3,8-16)17-7-10-11(14)5-4-6-12(10)15/h4-6,9,17H,7-8,16H2,1-3H3
InChIKeyQLKRWBFTVGBFHD-UHFFFAOYSA-N
XLogP2.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(2-chlorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine
CID 119929106
3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide
CID 104580447
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol
CID 130205125
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]propan-1-ol
CID 93082589
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28517521
1-(2-chloro-6-fluorophenyl)-4,4-dimethylpentan-3-amine
CID 61495975
1-(2-chloro-6-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 61079503
3-(aminomethyl)-4-(2-chloro-6-fluorophenyl)-3-phenylbutan-2-ol
CID 66431963
N-[(2-chloro-6-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656308
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine (CID 113267779) is 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine is CC(C)C(C)(CN)NCc1c(F)cccc1Cl.
What is the InChIKey of 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine?
The InChIKey is QLKRWBFTVGBFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-9(2)13(3,8-16)17-7-10-11(14)5-4-6-12(10)15/h4-6,9,17H,7-8,16H2,1-3H3.
What are the key properties of 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine?
2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 113267779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).