4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine

C11H14ClFN2 — CID 106182472

IUPAC4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
SMILESCC(C)=CCNc1cc(Cl)c(F)cc1N
InChIInChI=1S/C11H14ClFN2/c1-7(2)3-4-15-11-5-8(12)9(13)6-10(11)14/h3,5-6,15H,4,14H2,1-2H3
InChIKeyCJPQHSNJFDKMQJ-UHFFFAOYSA-N
MW228.70 g/mol
LogP3.44
Rot. Bonds3

About 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine

4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine (PubChem CID 106182472) has the molecular formula C11H14ClFN2 and a molecular weight of 228.70 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
PubChem CID106182472
Molecular FormulaC11H14ClFN2
Molecular Weight228.70 g/mol
Exact Mass228.08
IUPAC Name4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
SMILESCC(C)=CCNc1cc(Cl)c(F)cc1N
InChIInChI=1S/C11H14ClFN2/c1-7(2)3-4-15-11-5-8(12)9(13)6-10(11)14/h3,5-6,15H,4,14H2,1-2H3
InChIKeyCJPQHSNJFDKMQJ-UHFFFAOYSA-N
XLogP3.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182061
2,4,5-trifluoro-N-(3-methylbut-2-enyl)aniline
CID 107899900
4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 114089067
4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
2-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182311
4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106182590
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006982
ethyl 2-(2-amino-4-chloro-5-fluoroanilino)acetate
CID 66079161
2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114088952
[1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclopentyl]methanol
CID 115358093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine (CID 106182472) is 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine is CC(C)=CCNc1cc(Cl)c(F)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
The InChIKey is CJPQHSNJFDKMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2/c1-7(2)3-4-15-11-5-8(12)9(13)6-10(11)14/h3,5-6,15H,4,14H2,1-2H3.
What are the key properties of 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine?
4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine has a molecular weight of 228.70 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-N-(3-methylbut-2-enyl)benzene-1,2-diamine is sourced from PubChem (CID 106182472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).