[1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol

C14H20BrFN2O — CID 116736218

IUPAC[1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol
SMILESNc1cc(F)c(Br)cc1NCC1(CO)CCCCC1
InChIInChI=1S/C14H20BrFN2O/c15-10-6-13(12(17)7-11(10)16)18-8-14(9-19)4-2-1-3-5-14/h6-7,18-19H,1-5,8-9,17H2
InChIKeyMRLGSQBYRSHMDV-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.53
Rot. Bonds4

About [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol

[1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol (PubChem CID 116736218) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol
PubChem CID116736218
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name[1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol
SMILESNc1cc(F)c(Br)cc1NCC1(CO)CCCCC1
InChIInChI=1S/C14H20BrFN2O/c15-10-6-13(12(17)7-11(10)16)18-8-14(9-19)4-2-1-3-5-14/h6-7,18-19H,1-5,8-9,17H2
InChIKeyMRLGSQBYRSHMDV-UHFFFAOYSA-N
XLogP3.53
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.53
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

4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine
CID 116736120
[1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclopentyl]methanol
CID 115358093
[1-[(2-amino-5-bromoanilino)methyl]cyclopentyl]methanol
CID 115358053
[1-[(2-amino-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 103965437
1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 116736031
3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103968375
[1-[(4-amino-2-fluoro-5-methoxyanilino)methyl]cyclopropyl]methanol
CID 107259483
[1-[(4-amino-2,6-difluoroanilino)methyl]cyclopropyl]methanol
CID 115454129
[1-[[(3-bromo-4-pyridinyl)amino]methyl]cyclohexyl]methanol
CID 104777217
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol
CID 106099664
[1-[(4-amino-5-chloro-2-methylanilino)methyl]cyclopentyl]methanol
CID 115555162

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol?
The IUPAC name of [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol (CID 116736218) is [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol.
What is the SMILES notation for [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol?
The canonical SMILES for [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol is Nc1cc(F)c(Br)cc1NCC1(CO)CCCCC1.
What is the InChIKey of [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol?
The InChIKey is MRLGSQBYRSHMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c15-10-6-13(12(17)7-11(10)16)18-8-14(9-19)4-2-1-3-5-14/h6-7,18-19H,1-5,8-9,17H2.
What are the key properties of [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol?
[1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol has a molecular weight of 331.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-5-bromo-4-fluoroanilino)methyl]cyclohexyl]methanol is sourced from PubChem (CID 116736218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).