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

C12H17ClFN3O — CID 103553038

IUPAC[1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol
SMILESNc1cc(N)c(NC2(CO)CCCC2)c(F)c1Cl
InChIInChI=1S/C12H17ClFN3O/c13-9-7(15)5-8(16)11(10(9)14)17-12(6-18)3-1-2-4-12/h5,17-18H,1-4,6,15-16H2
InChIKeyZDZIGXPOBNUBBR-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.36
Rot. Bonds3

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

[1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol (PubChem CID 103553038) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is [1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol.

Molecular Properties

Compound Name[1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol
PubChem CID103553038
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name[1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol
SMILESNc1cc(N)c(NC2(CO)CCCC2)c(F)c1Cl
InChIInChI=1S/C12H17ClFN3O/c13-9-7(15)5-8(16)11(10(9)14)17-12(6-18)3-1-2-4-12/h5,17-18H,1-4,6,15-16H2
InChIKeyZDZIGXPOBNUBBR-UHFFFAOYSA-N
XLogP2.36
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.36
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)methyl]cyclopropyl]methanol
CID 103553357
[1-(4-amino-2,6-dichloroanilino)cyclopentyl]methanol
CID 106890321
[1-(2-amino-4-chloro-5-fluoroanilino)cyclopentyl]methanol
CID 66076669
[1-(2-amino-5-chloroanilino)cyclohexyl]methanol
CID 115468903
[1-(2-amino-5-fluoro-4-iodoanilino)cyclopentyl]methanol
CID 66100703
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-1-N-cycloheptyl-6-fluorobenzene-1,2,4-triamine
CID 103552637
[4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol
CID 114169985
5-chloro-6-fluoro-1-N-(3-methylcyclobutyl)benzene-1,2,4-triamine
CID 103553462
[1-(3-fluoro-5-methylanilino)cyclohexyl]methanol
CID 79049390
1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
CID 103553214

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol?
The IUPAC name of [1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol (CID 103553038) is [1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol.
What is the SMILES notation for [1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol?
The canonical SMILES for [1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol is Nc1cc(N)c(NC2(CO)CCCC2)c(F)c1Cl.
What is the InChIKey of [1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol?
The InChIKey is ZDZIGXPOBNUBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c13-9-7(15)5-8(16)11(10(9)14)17-12(6-18)3-1-2-4-12/h5,17-18H,1-4,6,15-16H2.
What are the key properties of [1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol?
[1-(4,6-diamino-3-chloro-2-fluoroanilino)cyclopentyl]methanol has a molecular weight of 273.74 g/mol, XLogP of 2.36, 3 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)cyclopentyl]methanol is sourced from PubChem (CID 103553038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).