1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol

C14H20ClFN2O — CID 66076891

IUPAC1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C14H20ClFN2O/c1-9-3-2-4-14(19,7-9)8-18-13-6-11(16)10(15)5-12(13)17/h5-6,9,18-19H,2-4,7-8,17H2,1H3
InChIKeyQFLKDFKZDYWCDS-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.41
Rot. Bonds3

About 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol

1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol (PubChem CID 66076891) 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)methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
PubChem CID66076891
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C14H20ClFN2O/c1-9-3-2-4-14(19,7-9)8-18-13-6-11(16)10(15)5-12(13)17/h5-6,9,18-19H,2-4,7-8,17H2,1H3
InChIKeyQFLKDFKZDYWCDS-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)methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol (CID 66076891) is 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNc2cc(F)c(Cl)cc2N)C1.
What is the InChIKey of 1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol?
The InChIKey is QFLKDFKZDYWCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-9-3-2-4-14(19,7-9)8-18-13-6-11(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)methyl]-3-methylcyclohexan-1-ol?
1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol 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)methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 66076891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).