4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine

C14H18ClF3N2O — CID 116699201

IUPAC4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine
SMILESCC1CC(CN)(Nc2cc(Cl)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H18ClF3N2O/c1-9-7-13(8-19,2-3-21-9)20-12-5-10(14(16,17)18)4-11(15)6-12/h4-6,9,20H,2-3,7-8,19H2,1H3
InChIKeyQBMYQEHEAYRJRV-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.67
Rot. Bonds3

About 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine

4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine (PubChem CID 116699201) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine
PubChem CID116699201
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine
SMILESCC1CC(CN)(Nc2cc(Cl)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H18ClF3N2O/c1-9-7-13(8-19,2-3-21-9)20-12-5-10(14(16,17)18)4-11(15)6-12/h4-6,9,20H,2-3,7-8,19H2,1H3
InChIKeyQBMYQEHEAYRJRV-UHFFFAOYSA-N
XLogP3.67
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine (CID 116699201) is 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine is CC1CC(CN)(Nc2cc(Cl)cc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine?
The InChIKey is QBMYQEHEAYRJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-9-7-13(8-19,2-3-21-9)20-12-5-10(14(16,17)18)4-11(15)6-12/h4-6,9,20H,2-3,7-8,19H2,1H3.
What are the key properties of 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine?
4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine has a molecular weight of 322.76 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyloxan-4-amine is sourced from PubChem (CID 116699201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).