3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine

C10H13ClFNO — CID 116689634

IUPAC3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine
SMILESCNCCCOc1cccc(Cl)c1F
InChIInChI=1S/C10H13ClFNO/c1-13-6-3-7-14-9-5-2-4-8(11)10(9)12/h2,4-5,13H,3,6-7H2,1H3
InChIKeyPNGWTSXZRLSKFC-UHFFFAOYSA-N
MW217.67 g/mol
LogP2.47
Rot. Bonds5

About 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine

3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine (PubChem CID 116689634) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine
PubChem CID116689634
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine
SMILESCNCCCOc1cccc(Cl)c1F
InChIInChI=1S/C10H13ClFNO/c1-13-6-3-7-14-9-5-2-4-8(11)10(9)12/h2,4-5,13H,3,6-7H2,1H3
InChIKeyPNGWTSXZRLSKFC-UHFFFAOYSA-N
XLogP2.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-2-fluorophenoxy)-N-methylpentan-1-amine
CID 116690269
N-[2-(3-chloro-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 116690537
1-chloro-3-(4-chlorobutoxy)-2-fluorobenzene
CID 116688904
1-chloro-2-fluoro-3-propoxybenzene
CID 125116301
6-(3-chloro-2-fluorophenoxy)-N-(2-methylpropyl)hexan-1-amine
CID 116690384
N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine
CID 116690499
N-[4-(3-chloro-2-fluorophenoxy)butyl]cyclopropanamine
CID 116690398
2-(2-chloro-5-fluorophenoxy)-N-methylethanamine;hydrochloride
CID 146675459
2-[2-(3-chloro-2-fluorophenoxy)ethoxy]ethanol
CID 116689707
3-(2,6-difluorophenoxy)-N-methylpropan-1-amine
CID 81269290
2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine
CID 116690528
5-(2-fluorophenoxy)-N-methylpentan-1-amine
CID 62453005

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine?
The IUPAC name of 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine (CID 116689634) is 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine is CNCCCOc1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine?
The InChIKey is PNGWTSXZRLSKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO/c1-13-6-3-7-14-9-5-2-4-8(11)10(9)12/h2,4-5,13H,3,6-7H2,1H3.
What are the key properties of 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine?
3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine has a molecular weight of 217.67 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine is sourced from PubChem (CID 116689634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).