N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine

C16H16ClFN2O2 — CID 131741267

IUPACN-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine
SMILESCC[C@@H](N)c1ccc(Cl)c(Oc2ccc(C=NO)cc2)c1F
InChIInChI=1S/C16H16ClFN2O2/c1-2-14(19)12-7-8-13(17)16(15(12)18)22-11-5-3-10(4-6-11)9-20-21/h3-9,14,21H,2,19H2,1H3/t14-/m1/s1
InChIKeyCVELMVZTNDQVKN-CQSZACIVSA-N
MW322.77 g/mol
LogP4.49
Rot. Bonds5

About N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine

N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine (PubChem CID 131741267) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine
PubChem CID131741267
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC NameN-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine
SMILESCC[C@@H](N)c1ccc(Cl)c(Oc2ccc(C=NO)cc2)c1F
InChIInChI=1S/C16H16ClFN2O2/c1-2-14(19)12-7-8-13(17)16(15(12)18)22-11-5-3-10(4-6-11)9-20-21/h3-9,14,21H,2,19H2,1H3/t14-/m1/s1
InChIKeyCVELMVZTNDQVKN-CQSZACIVSA-N
XLogP4.49
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine (CID 131741267) is N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine is CC[C@@H](N)c1ccc(Cl)c(Oc2ccc(C=NO)cc2)c1F.
What is the InChIKey of N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is CVELMVZTNDQVKN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-2-14(19)12-7-8-13(17)16(15(12)18)22-11-5-3-10(4-6-11)9-20-21/h3-9,14,21H,2,19H2,1H3/t14-/m1/s1.
What are the key properties of N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine?
N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 322.77 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 131741267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).