4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine

C9H11F3N2 — CID 155328067

IUPAC4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine
SMILESCCC1=C(C(F)(F)F)C=C(N)N=CC1
InChIInChI=1S/C9H11F3N2/c1-2-6-3-4-14-8(13)5-7(6)9(10,11)12/h4-5H,2-3,13H2,1H3
InChIKeyUHSIJEFKEZWPQT-UHFFFAOYSA-N
MW204.20 g/mol
LogP2.53
Rot. Bonds1

About 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine

4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine (PubChem CID 155328067) has the molecular formula C9H11F3N2 and a molecular weight of 204.20 g/mol. Its IUPAC name is 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine.

Molecular Properties

Compound Name4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine
PubChem CID155328067
Molecular FormulaC9H11F3N2
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Name4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine
SMILESCCC1=C(C(F)(F)F)C=C(N)N=CC1
InChIInChI=1S/C9H11F3N2/c1-2-6-3-4-14-8(13)5-7(6)9(10,11)12/h4-5H,2-3,13H2,1H3
InChIKeyUHSIJEFKEZWPQT-UHFFFAOYSA-N
XLogP2.53
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1Z,3E)-3-ethyl-1-(ethylideneamino)-5,5,5-trifluoropenta-1,3-dien-1-amine
CID 174086267

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine?
The IUPAC name of 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine (CID 155328067) is 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine.
What is the SMILES notation for 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine?
The canonical SMILES for 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine is CCC1=C(C(F)(F)F)C=C(N)N=CC1.
What is the InChIKey of 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine?
The InChIKey is UHSIJEFKEZWPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2/c1-2-6-3-4-14-8(13)5-7(6)9(10,11)12/h4-5H,2-3,13H2,1H3.
What are the key properties of 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine?
4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine has a molecular weight of 204.20 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(trifluoromethyl)-3H-azepin-7-amine is sourced from PubChem (CID 155328067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).