7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine

C12H15F3N2 — CID 118494002

IUPAC7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine
SMILESC=C1C=C(NCCC)C(C(F)(F)F)=CN=C1C
InChIInChI=1S/C12H15F3N2/c1-4-5-16-11-6-8(2)9(3)17-7-10(11)12(13,14)15/h6-7,16H,2,4-5H2,1,3H3
InChIKeyRRXVAGNIDQIRHB-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.35
Rot. Bonds3

About 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine

7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine (PubChem CID 118494002) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine.

Molecular Properties

Compound Name7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine
PubChem CID118494002
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine
SMILESC=C1C=C(NCCC)C(C(F)(F)F)=CN=C1C
InChIInChI=1S/C12H15F3N2/c1-4-5-16-11-6-8(2)9(3)17-7-10(11)12(13,14)15/h6-7,16H,2,4-5H2,1,3H3
InChIKeyRRXVAGNIDQIRHB-UHFFFAOYSA-N
XLogP3.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine?
The IUPAC name of 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine (CID 118494002) is 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine.
What is the SMILES notation for 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine?
The canonical SMILES for 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine is C=C1C=C(NCCC)C(C(F)(F)F)=CN=C1C.
What is the InChIKey of 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine?
The InChIKey is RRXVAGNIDQIRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-4-5-16-11-6-8(2)9(3)17-7-10(11)12(13,14)15/h6-7,16H,2,4-5H2,1,3H3.
What are the key properties of 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine?
7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine has a molecular weight of 244.26 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-methylidene-N-propyl-3-(trifluoromethyl)azepin-4-amine is sourced from PubChem (CID 118494002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).