[1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol

C14H20ClFN2O — CID 66076865

IUPAC[1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol
SMILESCC1CCCC(CO)(Nc2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C14H20ClFN2O/c1-9-3-2-4-14(7-9,8-19)18-13-6-11(16)10(15)5-12(13)17/h5-6,9,18-19H,2-4,7-8,17H2,1H3
InChIKeyPKLFUICWCFQUTM-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.41
Rot. Bonds3

About [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol

[1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol (PubChem CID 66076865) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol
PubChem CID66076865
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name[1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol
SMILESCC1CCCC(CO)(Nc2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C14H20ClFN2O/c1-9-3-2-4-14(7-9,8-19)18-13-6-11(16)10(15)5-12(13)17/h5-6,9,18-19H,2-4,7-8,17H2,1H3
InChIKeyPKLFUICWCFQUTM-UHFFFAOYSA-N
XLogP3.41
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol?
The IUPAC name of [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol (CID 66076865) is [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol.
What is the SMILES notation for [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol?
The canonical SMILES for [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol is CC1CCCC(CO)(Nc2cc(F)c(Cl)cc2N)C1.
What is the InChIKey of [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol?
The InChIKey is PKLFUICWCFQUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-9-3-2-4-14(7-9,8-19)18-13-6-11(16)10(15)5-12(13)17/h5-6,9,18-19H,2-4,7-8,17H2,1H3.
What are the key properties of [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol?
[1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol has a molecular weight of 286.78 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol is sourced from PubChem (CID 66076865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).