1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol

C15H22ClFN2O — CID 66076892

IUPAC1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNc2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C15H22ClFN2O/c1-2-10-3-5-15(20,6-4-10)9-19-14-8-12(17)11(16)7-13(14)18/h7-8,10,19-20H,2-6,9,18H2,1H3
InChIKeyMYIINQWQKDALMB-UHFFFAOYSA-N
MW300.80 g/mol
LogP3.80
Rot. Bonds4

About 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol

1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol (PubChem CID 66076892) has the molecular formula C15H22ClFN2O and a molecular weight of 300.80 g/mol. Its IUPAC name is 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
PubChem CID66076892
Molecular FormulaC15H22ClFN2O
Molecular Weight300.80 g/mol
Exact Mass300.14
IUPAC Name1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNc2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C15H22ClFN2O/c1-2-10-3-5-15(20,6-4-10)9-19-14-8-12(17)11(16)7-13(14)18/h7-8,10,19-20H,2-6,9,18H2,1H3
InChIKeyMYIINQWQKDALMB-UHFFFAOYSA-N
XLogP3.80
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.80
LogP ≤ 53.80
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)methyl]-4-ethylcyclohexan-1-ol?
The IUPAC name of 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol (CID 66076892) is 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol?
The canonical SMILES for 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol is CCC1CCC(O)(CNc2cc(F)c(Cl)cc2N)CC1.
What is the InChIKey of 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol?
The InChIKey is MYIINQWQKDALMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c1-2-10-3-5-15(20,6-4-10)9-19-14-8-12(17)11(16)7-13(14)18/h7-8,10,19-20H,2-6,9,18H2,1H3.
What are the key properties of 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol?
1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol has a molecular weight of 300.80 g/mol, XLogP of 3.80, 4 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)methyl]-4-ethylcyclohexan-1-ol is sourced from PubChem (CID 66076892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).