O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine

C20H31ClFNO — CID 90848579

IUPACO-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine
SMILESCCC1CCC(c2ccc(C(CCl)CCC(CF)ON)cc2)CC1
InChIInChI=1S/C20H31ClFNO/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19(13-21)11-12-20(14-22)24-23/h7-10,15-16,19-20H,2-6,11-14,23H2,1H3
InChIKeyKCDJSXQMRGYNRW-UHFFFAOYSA-N
MW355.93 g/mol
LogP5.70
Rot. Bonds9

About O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine

O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine (PubChem CID 90848579) has the molecular formula C20H31ClFNO and a molecular weight of 355.93 g/mol. Its IUPAC name is O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine.

Molecular Properties

Compound NameO-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine
PubChem CID90848579
Molecular FormulaC20H31ClFNO
Molecular Weight355.93 g/mol
Exact Mass355.21
IUPAC NameO-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine
SMILESCCC1CCC(c2ccc(C(CCl)CCC(CF)ON)cc2)CC1
InChIInChI=1S/C20H31ClFNO/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19(13-21)11-12-20(14-22)24-23/h7-10,15-16,19-20H,2-6,11-14,23H2,1H3
InChIKeyKCDJSXQMRGYNRW-UHFFFAOYSA-N
XLogP5.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.93
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine?
The IUPAC name of O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine (CID 90848579) is O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine.
What is the SMILES notation for O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine?
The canonical SMILES for O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine is CCC1CCC(c2ccc(C(CCl)CCC(CF)ON)cc2)CC1.
What is the InChIKey of O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine?
The InChIKey is KCDJSXQMRGYNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClFNO/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19(13-21)11-12-20(14-22)24-23/h7-10,15-16,19-20H,2-6,11-14,23H2,1H3.
What are the key properties of O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine?
O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine has a molecular weight of 355.93 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[6-chloro-5-[4-(4-ethylcyclohexyl)phenyl]-1-fluorohexan-2-yl]hydroxylamine is sourced from PubChem (CID 90848579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).