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

C14H15ClFN3O — CID 107231596

IUPAC[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol
SMILESNc1cc(N)c(NCc2ccc(CO)cc2)c(F)c1Cl
InChIInChI=1S/C14H15ClFN3O/c15-12-10(17)5-11(18)14(13(12)16)19-6-8-1-3-9(7-20)4-2-8/h1-5,19-20H,6-7,17-18H2
InChIKeyBNEJNZSQOSVHJK-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.75
Rot. Bonds4

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

[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol (PubChem CID 107231596) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol
PubChem CID107231596
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC Name[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol
SMILESNc1cc(N)c(NCc2ccc(CO)cc2)c(F)c1Cl
InChIInChI=1S/C14H15ClFN3O/c15-12-10(17)5-11(18)14(13(12)16)19-6-8-1-3-9(7-20)4-2-8/h1-5,19-20H,6-7,17-18H2
InChIKeyBNEJNZSQOSVHJK-UHFFFAOYSA-N
XLogP2.75
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.75
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-1-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzene-1,2,4-triamine
CID 103553011
[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol
CID 103553357
5-chloro-6-fluoro-1-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2,4-triamine
CID 106393058
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine
CID 103552870
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
5-chloro-6-fluoro-1-N-(2-methylsulfanylpropyl)benzene-1,2,4-triamine
CID 103553460
3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
CID 103553394
[4-[(2-chloro-6-methylanilino)methyl]phenyl]methanol
CID 112630922
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 103553391
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)cyclopentyl]methanol
CID 103553038

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol?
The IUPAC name of [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol (CID 107231596) is [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol.
What is the SMILES notation for [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol?
The canonical SMILES for [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol is Nc1cc(N)c(NCc2ccc(CO)cc2)c(F)c1Cl.
What is the InChIKey of [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol?
The InChIKey is BNEJNZSQOSVHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c15-12-10(17)5-11(18)14(13(12)16)19-6-8-1-3-9(7-20)4-2-8/h1-5,19-20H,6-7,17-18H2.
What are the key properties of [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol?
[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol has a molecular weight of 295.75 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol is sourced from PubChem (CID 107231596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).