[4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol

C12H16ClFN2O2 — CID 114169985

IUPAC[4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol
SMILESNc1cc(F)c(Cl)cc1NC1(CO)CCOCC1
InChIInChI=1S/C12H16ClFN2O2/c13-8-5-11(10(15)6-9(8)14)16-12(7-17)1-3-18-4-2-12/h5-6,16-17H,1-4,7,15H2
InChIKeyDHFAVLRAZWFPAW-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.01
Rot. Bonds3

About [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol

[4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol (PubChem CID 114169985) has the molecular formula C12H16ClFN2O2 and a molecular weight of 274.72 g/mol. Its IUPAC name is [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol
PubChem CID114169985
Molecular FormulaC12H16ClFN2O2
Molecular Weight274.72 g/mol
Exact Mass274.09
IUPAC Name[4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol
SMILESNc1cc(F)c(Cl)cc1NC1(CO)CCOCC1
InChIInChI=1S/C12H16ClFN2O2/c13-8-5-11(10(15)6-9(8)14)16-12(7-17)1-3-18-4-2-12/h5-6,16-17H,1-4,7,15H2
InChIKeyDHFAVLRAZWFPAW-UHFFFAOYSA-N
XLogP2.01
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-Amino-4-chloro-5-fluoroanilino)cyclopentyl]methanol
CID 66076669
2-(2-Amino-4-chloro-5-fluoroanilino)-2-ethylbutan-1-ol
CID 66076670
[1-(2-Amino-4-chloro-5-fluoroanilino)cyclohexyl]methanol
CID 66076671
[1-(2-Amino-4-chloro-5-fluoroanilino)-4-methylcyclohexyl]methanol
CID 66076864
[1-(2-Amino-4-chloro-5-fluoroanilino)-3-methylcyclohexyl]methanol
CID 66076865
4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine
CID 66076880
4-chloro-5-fluoro-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine
CID 66077074
[1-(2-Amino-4-chloro-5-fluorophenyl)piperidin-3-yl]methanol
CID 66077215
2-(4-Chloro-5-fluoro-2-nitroanilino)-2-ethylbutan-1-ol
CID 66077401
2-(2-Amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol
CID 66077415
[1-(4-Chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol
CID 66077595
2-(2-Amino-4-chloro-5-fluoroanilino)-2-methylpropan-1-ol
CID 66077596

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol?
The IUPAC name of [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol (CID 114169985) is [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol.
What is the SMILES notation for [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol?
The canonical SMILES for [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol is Nc1cc(F)c(Cl)cc1NC1(CO)CCOCC1.
What is the InChIKey of [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol?
The InChIKey is DHFAVLRAZWFPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2/c13-8-5-11(10(15)6-9(8)14)16-12(7-17)1-3-18-4-2-12/h5-6,16-17H,1-4,7,15H2.
What are the key properties of [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol?
[4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol has a molecular weight of 274.72 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol is sourced from PubChem (CID 114169985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).