[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol

C11H15ClFN3O — CID 103553357

IUPAC[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol
SMILESNc1cc(N)c(NCC2(CO)CC2)c(F)c1Cl
InChIInChI=1S/C11H15ClFN3O/c12-8-6(14)3-7(15)10(9(8)13)16-4-11(5-17)1-2-11/h3,16-17H,1-2,4-5,14-15H2
InChIKeyPEEPOIMWPICFJF-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.83
Rot. Bonds4

About [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol

[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol (PubChem CID 103553357) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol
PubChem CID103553357
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol
SMILESNc1cc(N)c(NCC2(CO)CC2)c(F)c1Cl
InChIInChI=1S/C11H15ClFN3O/c12-8-6(14)3-7(15)10(9(8)13)16-4-11(5-17)1-2-11/h3,16-17H,1-2,4-5,14-15H2
InChIKeyPEEPOIMWPICFJF-UHFFFAOYSA-N
XLogP1.83
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
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

[1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol
CID 103553038
[1-[(4-amino-2,6-difluoroanilino)methyl]cyclopropyl]methanol
CID 115454129
1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
CID 103553214
5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine
CID 103553327
[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol
CID 107231596
5-chloro-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552522
[1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclopentyl]methanol
CID 115358093
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
5-chloro-1-N-(3-cyclopentylpropyl)-6-fluorobenzene-1,2,4-triamine
CID 106007183
[1-[(4-amino-5-chloro-2-methylanilino)methyl]cyclopentyl]methanol
CID 115555162
[1-[(4-amino-2-fluoro-5-methoxyanilino)methyl]cyclopropyl]methanol
CID 107259483
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 103553391

Frequently Asked Questions

What is the IUPAC name of [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol?
The IUPAC name of [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol (CID 103553357) is [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol is Nc1cc(N)c(NCC2(CO)CC2)c(F)c1Cl.
What is the InChIKey of [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol?
The InChIKey is PEEPOIMWPICFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c12-8-6(14)3-7(15)10(9(8)13)16-4-11(5-17)1-2-11/h3,16-17H,1-2,4-5,14-15H2.
What are the key properties of [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol?
[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol has a molecular weight of 259.71 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 [1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol is sourced from PubChem (CID 103553357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).