N-ethyl-4-(trifluoromethyl)oxepan-4-amine

C9H16F3NO — CID 66204757

IUPACN-ethyl-4-(trifluoromethyl)oxepan-4-amine
SMILESCCNC1(C(F)(F)F)CCCOCC1
InChIInChI=1S/C9H16F3NO/c1-2-13-8(9(10,11)12)4-3-6-14-7-5-8/h13H,2-7H2,1H3
InChIKeyXXXYRDNKLPRADT-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.10
Rot. Bonds2

About N-ethyl-4-(trifluoromethyl)oxepan-4-amine

N-ethyl-4-(trifluoromethyl)oxepan-4-amine (PubChem CID 66204757) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is N-ethyl-4-(trifluoromethyl)oxepan-4-amine.

Molecular Properties

Compound NameN-ethyl-4-(trifluoromethyl)oxepan-4-amine
PubChem CID66204757
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC NameN-ethyl-4-(trifluoromethyl)oxepan-4-amine
SMILESCCNC1(C(F)(F)F)CCCOCC1
InChIInChI=1S/C9H16F3NO/c1-2-13-8(9(10,11)12)4-3-6-14-7-5-8/h13H,2-7H2,1H3
InChIKeyXXXYRDNKLPRADT-UHFFFAOYSA-N
XLogP2.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(trifluoromethyl)oxepan-4-amine?
The IUPAC name of N-ethyl-4-(trifluoromethyl)oxepan-4-amine (CID 66204757) is N-ethyl-4-(trifluoromethyl)oxepan-4-amine.
What is the SMILES notation for N-ethyl-4-(trifluoromethyl)oxepan-4-amine?
The canonical SMILES for N-ethyl-4-(trifluoromethyl)oxepan-4-amine is CCNC1(C(F)(F)F)CCCOCC1.
What is the InChIKey of N-ethyl-4-(trifluoromethyl)oxepan-4-amine?
The InChIKey is XXXYRDNKLPRADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-2-13-8(9(10,11)12)4-3-6-14-7-5-8/h13H,2-7H2,1H3.
What are the key properties of N-ethyl-4-(trifluoromethyl)oxepan-4-amine?
N-ethyl-4-(trifluoromethyl)oxepan-4-amine has a molecular weight of 211.23 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(trifluoromethyl)oxepan-4-amine is sourced from PubChem (CID 66204757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).