1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine

C12H18ClFN2 — CID 66078180

IUPAC1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine
SMILESCCC(C)N(CC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2/c1-4-8(3)16(5-2)12-7-10(14)9(13)6-11(12)15/h6-8H,4-5,15H2,1-3H3
InChIKeyMUDYURAIQMKOON-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.69
Rot. Bonds4

About 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine

1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine (PubChem CID 66078180) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine
PubChem CID66078180
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine
SMILESCCC(C)N(CC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2/c1-4-8(3)16(5-2)12-7-10(14)9(13)6-11(12)15/h6-8H,4-5,15H2,1-3H3
InChIKeyMUDYURAIQMKOON-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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
1-N-butan-2-yl-1-N-ethyl-4-fluorobenzene-1,2-diamine
CID 43274256
4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 66079363
4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 66077630
2-(2-amino-4-chloro-N-ethyl-5-fluoroanilino)-N-methylacetamide
CID 66079546
2-[2-amino-4-chloro-5-fluoro-N-(2-hydroxyethyl)anilino]ethanol
CID 66079554
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503
1-N-[1-(dimethylamino)propan-2-yl]-1-N-ethyl-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103187578
4-amino-3-[butan-2-yl(ethyl)amino]benzenesulfonamide
CID 82907155
4-amino-3-[butan-2-yl(ethyl)amino]benzoic acid
CID 82785049
1-N-benzyl-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66079317
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381

Frequently Asked Questions

What is the IUPAC name of 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine (CID 66078180) is 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine is CCC(C)N(CC)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine?
The InChIKey is MUDYURAIQMKOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-4-8(3)16(5-2)12-7-10(14)9(13)6-11(12)15/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine?
1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine has a molecular weight of 244.74 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66078180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).