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

C10H15ClFN3O — CID 103553394

IUPAC3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
SMILESCC(CCO)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C10H15ClFN3O/c1-5(2-3-16)15-10-7(14)4-6(13)8(11)9(10)12/h4-5,15-16H,2-3,13-14H2,1H3
InChIKeyOXXMHHKTQUXNGZ-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.83
Rot. Bonds4

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

3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol (PubChem CID 103553394) has the molecular formula C10H15ClFN3O and a molecular weight of 247.70 g/mol. Its IUPAC name is 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol.

Molecular Properties

Compound Name3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
PubChem CID103553394
Molecular FormulaC10H15ClFN3O
Molecular Weight247.70 g/mol
Exact Mass247.09
IUPAC Name3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
SMILESCC(CCO)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C10H15ClFN3O/c1-5(2-3-16)15-10-7(14)4-6(13)8(11)9(10)12/h4-5,15-16H,2-3,13-14H2,1H3
InChIKeyOXXMHHKTQUXNGZ-UHFFFAOYSA-N
XLogP1.83
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.83
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-[1-(5-methylthiophen-2-yl)propan-2-yl]benzene-1,2,4-triamine
CID 103553180
2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103553561
5-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103552842
5-chloro-6-fluoro-1-N-(2-methylsulfanylpropyl)benzene-1,2,4-triamine
CID 103553460
3-(2-amino-5-chloroanilino)butan-1-ol
CID 83176405
5-chloro-6-fluoro-1-N-(1-thiophen-2-ylbutyl)benzene-1,2,4-triamine
CID 103552855
3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide
CID 106095656
[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol
CID 107231596
[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol
CID 103553357
[1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol
CID 103553038
5-chloro-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552522
3-[(4-amino-6-chloro-2-pyridinyl)amino]butan-1-ol
CID 104924371

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol?
The IUPAC name of 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol (CID 103553394) is 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol.
What is the SMILES notation for 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol?
The canonical SMILES for 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol is CC(CCO)Nc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol?
The InChIKey is OXXMHHKTQUXNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClFN3O/c1-5(2-3-16)15-10-7(14)4-6(13)8(11)9(10)12/h4-5,15-16H,2-3,13-14H2,1H3.
What are the key properties of 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol?
3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol has a molecular weight of 247.70 g/mol, XLogP of 1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol is sourced from PubChem (CID 103553394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).