N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine

C14H17ClF3NO — CID 123955660

IUPACN-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine
SMILESCN(c1ccc(C(F)(F)F)cc1CCl)C1CCOCC1
InChIInChI=1S/C14H17ClF3NO/c1-19(12-4-6-20-7-5-12)13-3-2-11(14(16,17)18)8-10(13)9-15/h2-3,8,12H,4-7,9H2,1H3
InChIKeyRPMQYXGESSLXHR-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.06
Rot. Bonds3

About N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine

N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine (PubChem CID 123955660) has the molecular formula C14H17ClF3NO and a molecular weight of 307.74 g/mol. Its IUPAC name is N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine
PubChem CID123955660
Molecular FormulaC14H17ClF3NO
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC NameN-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine
SMILESCN(c1ccc(C(F)(F)F)cc1CCl)C1CCOCC1
InChIInChI=1S/C14H17ClF3NO/c1-19(12-4-6-20-7-5-12)13-3-2-11(14(16,17)18)8-10(13)9-15/h2-3,8,12H,4-7,9H2,1H3
InChIKeyRPMQYXGESSLXHR-UHFFFAOYSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine?
The IUPAC name of N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine (CID 123955660) is N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine is CN(c1ccc(C(F)(F)F)cc1CCl)C1CCOCC1.
What is the InChIKey of N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine?
The InChIKey is RPMQYXGESSLXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO/c1-19(12-4-6-20-7-5-12)13-3-2-11(14(16,17)18)8-10(13)9-15/h2-3,8,12H,4-7,9H2,1H3.
What are the key properties of N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine?
N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine has a molecular weight of 307.74 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine is sourced from PubChem (CID 123955660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).