4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine

C12H18ClFN2 — CID 66079363

IUPAC4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine
SMILESCC(C)CCN(C)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2/c1-8(2)4-5-16(3)12-7-10(14)9(13)6-11(12)15/h6-8H,4-5,15H2,1-3H3
InChIKeyHWCZEJSYQCUFRQ-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.54
Rot. Bonds4

About 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine (PubChem CID 66079363) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine
PubChem CID66079363
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine
SMILESCC(C)CCN(C)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2/c1-8(2)4-5-16(3)12-7-10(14)9(13)6-11(12)15/h6-8H,4-5,15H2,1-3H3
InChIKeyHWCZEJSYQCUFRQ-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-1-N-methyl-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 66078567
4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 66077630
4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 114089060
4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 63592425
1-N-benzyl-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66079317
1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 66078180
3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol
CID 66077872
2-[2-amino-4-chloro-5-fluoro-N-(2-hydroxyethyl)anilino]ethanol
CID 66079554
1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66078403
3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 61429947
2-(2-aminopropyl)-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114861536
4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111537

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine (CID 66079363) is 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine is CC(C)CCN(C)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine?
The InChIKey is HWCZEJSYQCUFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-8(2)4-5-16(3)12-7-10(14)9(13)6-11(12)15/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine has a molecular weight of 244.74 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 66079363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).