2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol

C12H18ClFN2O — CID 66077415

IUPAC2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2O/c1-7(2)3-8(6-17)16-12-5-10(14)9(13)4-11(12)15/h4-5,7-8,16-17H,3,6,15H2,1-2H3
InChIKeyQGXKLHZAASWUOZ-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.88
Rot. Bonds5

About 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol

2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol (PubChem CID 66077415) has the molecular formula C12H18ClFN2O and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol
PubChem CID66077415
Molecular FormulaC12H18ClFN2O
Molecular Weight260.74 g/mol
Exact Mass260.11
IUPAC Name2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H18ClFN2O/c1-7(2)3-8(6-17)16-12-5-10(14)9(13)4-11(12)15/h4-5,7-8,16-17H,3,6,15H2,1-2H3
InChIKeyQGXKLHZAASWUOZ-UHFFFAOYSA-N
XLogP2.88
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol
CID 66077669
2-(2-amino-5-fluoro-4-iodoanilino)-4-methylpentan-1-ol
CID 66100480
2-(2-amino-5-chloroanilino)-4-methylpentan-1-ol
CID 115468697
3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
CID 114151064
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol
CID 66102489
2-(2-amino-5-fluoro-4-iodoanilino)butan-1-ol
CID 66099680
2-(3-amino-4-methylanilino)-4-methylpentan-1-ol
CID 62911636
4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
CID 114115081
4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
CID 116735685
3-(2-amino-4-chloro-5-fluoroanilino)-2-hydroxypropanamide
CID 106166630
4-chloro-5-fluoro-1-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 66076691

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol?
The IUPAC name of 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol (CID 66077415) is 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol.
What is the SMILES notation for 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol?
The canonical SMILES for 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol is CC(C)CC(CO)Nc1cc(F)c(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol?
The InChIKey is QGXKLHZAASWUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O/c1-7(2)3-8(6-17)16-12-5-10(14)9(13)4-11(12)15/h4-5,7-8,16-17H,3,6,15H2,1-2H3.
What are the key properties of 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol?
2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol has a molecular weight of 260.74 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol is sourced from PubChem (CID 66077415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).