1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol

C13H21ClFN3O — CID 106284341

IUPAC1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H21ClFN3O/c1-3-7(4-2)10(19)6-18-13-9(17)5-8(16)11(14)12(13)15/h5,7,10,18-19H,3-4,6,16-17H2,1-2H3
InChIKeyGKWCEFCFPFSPQJ-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.85
Rot. Bonds6

About 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol

1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol (PubChem CID 106284341) has the molecular formula C13H21ClFN3O and a molecular weight of 289.78 g/mol. Its IUPAC name is 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol
PubChem CID106284341
Molecular FormulaC13H21ClFN3O
Molecular Weight289.78 g/mol
Exact Mass289.14
IUPAC Name1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H21ClFN3O/c1-3-7(4-2)10(19)6-18-13-9(17)5-8(16)11(14)12(13)15/h5,7,10,18-19H,3-4,6,16-17H2,1-2H3
InChIKeyGKWCEFCFPFSPQJ-UHFFFAOYSA-N
XLogP2.85
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-fluoro-1-N-(2-methylsulfanylpropyl)benzene-1,2,4-triamine
CID 103553460
1-(2-amino-5-fluoroanilino)-3-ethylpentan-2-ol
CID 106284328
[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol
CID 103553357
5-chloro-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552522
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
5-chloro-1-N-[2-[ethyl(methyl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103553047
1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
CID 103553214
3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
CID 103553394
[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol
CID 107231596
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 103553391
3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide
CID 106095656
2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103553561

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol?
The IUPAC name of 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol (CID 106284341) is 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol.
What is the SMILES notation for 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol?
The canonical SMILES for 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol is CCC(CC)C(O)CNc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol?
The InChIKey is GKWCEFCFPFSPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClFN3O/c1-3-7(4-2)10(19)6-18-13-9(17)5-8(16)11(14)12(13)15/h5,7,10,18-19H,3-4,6,16-17H2,1-2H3.
What are the key properties of 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol?
1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol has a molecular weight of 289.78 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol is sourced from PubChem (CID 106284341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).